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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    38001
    U2E
    CHEMBL4217805    		 2 C25 H31 N3 O6 InChI=1S/C25H31N3O6/c1-4-
    33-23-8-5-18(17(2)29)16-2
    1(23)27-24(30)19-6-7-22(2
    0(15-19)25(31)32-3)34-14-
    13-28-11-9-26-10-12-28/h5
    -8,15-16,26H,4,9-14H2,1-3
    H3,(H,27,30);
    LQHWWGHAUAZICR-UHFFFAOYSA-N    		 CCOc1ccc(cc1NC(=O)c2ccc(OCCN3CCNCC3)c(c2
    )C(=O)OC)C(C)=O; CCOc1ccc(cc1NC(=O)c2ccc
    (c(c2)C(=O)OC)OCCN3CCNCC3)C(=O)C    		 methyl 5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]-2-(2-piperazin-1-ylethoxy)benzoate
    38002
    U2F
    CHEMBL593830
    DB03488
    ZINC000016051573    		 49 C15 H23 F N2 O16 P2 InChI=1S/C15H23FN2O16P2/c
    16-8-11(23)9(21)5(3-19)32
    -14(8)33-36(28,29)34-35(2
    6,27)30-4-6-10(22)12(24)1
    3(31-6)18-2-1-7(20)17-15(
    18)25/h1-2,5-6,8-14,19,21
    -24H,3-4H2,(H,26,27)(H,28
    ,29)(H,17,20,25)/t5-,6-,8
    -,9-,10-,11-,12-,13-,14-/
    m1/s1;
    NGTCPFGWXMBZEP-NQQHDEILSA-N    		 O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC
    3OC(N2C=CC(=O)NC2=O)C(O)C3O; C1=CN(C(=O)
    NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C
    (C(C(C(O3)CO)O)O)F)O)O; OC[C@H]1O[C@H](O
    [P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([
    C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](F)
    [C@@H](O)[C@@H]1O; C1=CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O
    [P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)O)F)O)O; OC[CH]1O[CH](O[P](
    O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH
    ]2O)N3C=CC(=O)NC3=O)[CH](F)[CH](O)[CH]1O    		 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
    38003
    U2G
    DB04514
    ZINC000058661254    		 7 C19 H24 N7 O13 P InChI=1S/C19H24N7O13P/c20
    -18-23-14-9(15(32)24-18)2
    1-5-26(14)16-12(31)10(29)
    7(38-16)4-36-40(34,35)39-
    13-11(30)6(3-27)37-17(13)
    25-2-1-8(28)22-19(25)33/h
    1-2,5-7,10-13,16-17,27,29
    -31H,3-4H2,(H,34,35)(H,22
    ,28,33)(H3,20,23,24,32)/t
    6-,7-,10-,11-,12-,13-,16-
    ,17-/m1/s1;
    DFYLLEBFVZTKHD-VMIOUTBZSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N
    5C=CC(=O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1
    =Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](
    O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N
    5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O; c1nc2c(
    n1C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=CC(
    =O)NC5=O)CO)O)O)O)N=C(NC2=O)N; NC1=Nc2n(
    cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]
    4[CH](O)[CH](CO)O[CH]4N5C=CC(=O)NC5=O)[C
    H](O)[CH]3O; O=C1C=CN(C(=O)N1)C5OC(CO)C(
    O)C5OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)
    C(O)C4O    		 URIDYLYL-2'-5'-PHOSPHO-GUANOSINE;
    PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE ESTER
    38004
    U2H    		 2 C20 H24 N2 O InChI=1S/C20H24N2O/c1-3-1
    1-22(2)14-17-13-21-20-10-
    9-18(12-19(17)20)23-15-16
    -7-5-4-6-8-16/h4-10,12-13
    ,21H,3,11,14-15H2,1-2H3;
    IWUWPBUWKVJQPU-UHFFFAOYSA-N    		 CCCN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CC
    CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12    		 ~{N}-methyl-~{N}-[(5-phenylmethoxy-1~{H}-indol-3-yl)methyl]propan-1-amine
    38005
    U2I    		 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-14
    -12-23(13-16-7-3-5-9-19(1
    6)25-14)20(24)22-18-11-21
    -10-15-6-2-4-8-17(15)18/h
    2-11,14H,12-13H2,1H3,(H,2
    2,24)/t14-/m0/s1;
    GDUZGWMNCDBRFJ-AWEZNQCLSA-N    		 C[CH]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4ccccc3
    4; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cncc4c3
    cccc4; O=C(Nc1cncc2ccccc21)N1Cc2ccccc2OC
    (C)C1; C[C@H]1CN(Cc2ccccc2O1)C(=O)Nc3cnc
    c4ccccc34; CC1CN(Cc2ccccc2O1)C(=O)Nc3cnc
    c4c3cccc4    		 (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
    38006
    U2J
    CHEMBL4645901    		 4 C23 H24 N10 O5 S InChI=1S/C23H24N10O5S/c1-
    24-19(35)15-10-39-21(26-1
    5)16-7-13(25-20(36)14-8-1
    7(34)32(2)23(38)27-14)9-3
    3(16)22(37)12-5-3-11(4-6-
    12)18-28-30-31-29-18/h3-6
    ,10,13-14,16H,7-9H2,1-2H3
    ,(H,24,35)(H,25,36)(H,27,
    38)(H,28,29,30,31)/t13-,1
    4-,16-/m0/s1;
    SYFLGRBSBZONAM-DZKIICNBSA-N    		 CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc
    (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=
    O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc
    (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O;
    CNC(=O)c1csc(n1)[C@@H]2C[C@@H](CN2C(=O)c
    3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N
    (C(=O)N5)C; CNC(=O)c1csc(n1)[C@@H]2C[C@@
    H](CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C
    @@H]5CC(=O)N(C)C(=O)N5; CNC(=O)c1csc(n1)
    C2CC(CN2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)
    C5CC(=O)N(C(=O)N5)C    		 (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
    38007
    U2K
    CHEMBL3809834
    ZINC000653836241    		 2 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-10
    -15(16-19(17-10)7-8-21-16
    )13-9-18(11(2)20)14-6-4-3
    -5-12(13)14/h3-6,9H,7-8H2
    ,1-2H3;
    RVHAVBXZRUCGCC-UHFFFAOYSA-N    		 Cc1c(c2n(n1)CCO2)c3cn(c4c3cccc4)C(=O)C;
    CC(=O)n1cc(c2ccccc12)c3c(C)nn4CCOc34    		 1-[3-(6-Methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)indol-1-yl]ethanone
    38008
    U2L
    ZINC000058650837    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    7-5-15(13(18)14-11(7)17)1
    2-9(16)10(23-4-3-22-2)8(2
    5-12)6-24-26(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    KIDCHLZJMPQNHC-DNRKLUKYSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )OCCOC)O; COCCO[C@H]1[C@@H](O)[C@@H](O[C
    @@H]1CO[P](O)(O)=O)N2C=C(C)C(=O)NC2=O; C
    OCCO[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
    OCCOC)O; O=C1NC(=O)N(C=C1C)C2OC(C(OCCOC)
    C2O)COP(=O)(O)O    		 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE
    38009
    U2M    		 0 C7 H15 N O2 S InChI=1S/C7H15NO2S/c8-6(7
    (9)10)4-2-1-3-5-11/h6,11H
    ,1-5,8H2,(H,9,10)/t6-/m0/
    s1;
    QICNSJMVLZSQPX-LURJTMIESA-N    		 NC(C(O)=O)CCCCCS; C(CCC(C(=O)O)N)CCS; N[
    CH](CCCCCS)C(O)=O; C(CC[C@@H](C(=O)O)N)C
    CS; N[C@@H](CCCCCS)C(O)=O    		 (2S)-2-amino-7-sulfanylheptanoic acid
    38010
    U2N    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-6
    -7(14)4(3-19-21(16,17)18)
    20-8(6)12-2-1-5(13)11-9(1
    2)15/h1-2,4,6-8,14H,3,10H
    2,(H,11,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    OWNKJJAVEHMKCW-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)
    O)N; N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=
    O)O[C@H]1N2C=CC(=O)NC2=O; O=P(O)(O)OCC2O
    C(N1C(=O)NC(=O)C=C1)C(N)C2O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O
    )=O)O[CH]1N2C=CC(=O)NC2=O    		 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
    38011
    U2O    		 1 C15 H17 Cl N4 O2 InChI=1S/C15H17ClN4O2/c1-
    3-6-17-15-18-12-5-4-10(16
    )8-11(12)13(19-15)7-9(2)1
    4(21)20-22/h3-5,8-9,22H,1
    ,6-7H2,2H3,(H,20,21)(H,17
    ,18,19)/t9-/m1/s1;
    VGJWDXMUBQZRCH-SECBINFHSA-N    		 CC(Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO; C
    [C@H](Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO
    ; C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O
    )NO; C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(
    =O)NO    		 (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide
    38012
    U2P
    CHEMBL447360
    ZINC000004095997    		 11 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-6(14)7(20-21(16,17)18)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    HQIDPEYTETUCNF-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2OP(=O)(O)O)C
    O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)OP(=
    O)(O)O; OC[CH]1O[CH]([CH](O[P](O)(O)=O)[
    CH]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)
    (O)O; OC[C@H]1O[C@H]([C@H](O[P](O)(O)=O)
    [C@@H]1O)N2C=CC(=O)NC2=O    		 PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER;
    URIDINE-2'-PHOSPHATE;
    2'-URIDINEMONOPHOSPHATE
    38013
    U2Q
    CHEMBL1742002
    ZINC000000169889    		 1 C7 H6 N2 O4 S InChI=1S/C7H6N2O4S/c10-6(
    11)4-14-7-5(9(12)13)2-1-3
    -8-7/h1-3H,4H2,(H,10,11);
    WBPUHBNGHSAAGT-UHFFFAOYSA-N    		 c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]; OC(=O)
    CSc1ncccc1[N+]([O-])=O    		 2-[(3-Nitro-2-pyridyl)thio]acetic acid;
    2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid;
    2-(3-nitropyridin-2-yl)sulfanylacetic acid
    38014
    U2R
    CHEMBL3249298
    ZINC000000404253    		 1 C8 H7 F O3 InChI=1S/C8H7FO3/c9-6-1-3
    -7(4-2-6)12-5-8(10)11/h1-
    4H,5H2,(H,10,11);
    ZBIULCVFFJJYTN-UHFFFAOYSA-N    		 OC(=O)COc1ccc(F)cc1; c1cc(ccc1OCC(=O)O)F
    ; O=C(O)COc1ccc(F)cc1    		 (4-fluorophenoxy)acetic acid
    38015
    U2S
    ZINC000058638925    		 1 C13 H19 N3 O6 InChI=1S/C13H19N3O6/c17-9
    -1-2-16(13(20)14-9)12-11(
    19)10(18)8(22-12)7-15-3-5
    -21-6-4-15/h1-2,8,10-12,1
    8-19H,3-7H2,(H,14,17,20)/
    t8-,10-,11+,12+/m0/s1;
    LZYQLCIKQTYBER-OHBODLIOSA-N    		 C1COCCN1CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O;
    O[CH]1[CH](O)[CH](O[CH]1CN2CCOCC2)N3C=C
    C(=O)NC3=O; C1COCCN1C[C@H]2[C@@H]([C@H](
    [C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1[
    C@@H](O)[C@@H](O[C@H]1CN2CCOCC2)N3C=CC(=
    O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)C
    N3CCOCC3    		 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38016
    U2T
    CHEMBL1306063
    ZINC000000115314    		 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c1-13
    (2,3)9-6-4-8(5-7-9)10-15-
    12(19-17-10)11(18)16-14/h
    4-7H,14H2,1-3H3,(H,16,18);
    VCNKWJYUMPASMU-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)c2nc(on2)C(=O)NN; CC(C
    )(C)c1ccc(cc1)c2noc(n2)C(=O)NN    		 3-(4-~{tert}-butylphenyl)-1,2,4-oxadiazole-5-carbohydrazide
    38017
    U2U
    CHEMBL4460098    		 2 C23 H21 N3 O4 S InChI=1S/C23H21N3O4S/c1-1
    5-7-10-19(26-31(27,28)22-
    6-4-3-5-20(22)29-2)21(13-
    15)30-17-8-9-18-16(14-17)
    11-12-25-23(18)24/h3-14,2
    6H,1-2H3,(H2,24,25);
    BWEJNHRMGZUMNU-UHFFFAOYSA-N    		 COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4
    c(N)nccc4c3; COc1ccccc1S(=O)(=O)Nc1ccc(C
    )cc1Oc1cc2ccnc(N)c2cc1; Cc1ccc(c(c1)Oc2c
    cc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC    		 N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
    38018
    U2V
    CHEMBL5191467    		 1 C23 H27 Cl F3 N5 O5 S InChI=1S/C23H27ClF3N5O5S/
    c24-17-13-16(23(25,26)27)
    14-19(15-17)31-9-11-32(12
    -10-31)38(36,37)20-6-4-18
    (5-7-20)29-22(34)28-8-2-1
    -3-21(33)30-35/h4-7,13-15
    ,35H,1-3,8-12H2,(H,30,33)
    (H2,28,29,34);
    YNBLMVJKYWHKRJ-UHFFFAOYSA-N    		 ONC(=O)CCCCNC(=O)Nc1ccc(cc1)[S](=O)(=O)N
    2CCN(CC2)c3cc(Cl)cc(c3)C(F)(F)F; c1cc(cc
    c1NC(=O)NCCCCC(=O)NO)S(=O)(=O)N2CCN(CC2)
    c3cc(cc(c3)Cl)C(F)(F)F; c1cc(NC(NCCCCC(N
    O)=O)=O)ccc1S(N3CCN(c2cc(cc(c2)C(F)(F)F)
    Cl)CC3)(=O)=O    		 5-({[4-({4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)phenyl]carbamoyl}amino)-N-hydroxypentanamide
    38019
    U2W
    ZINC000002561312    		 1 C4 H Cl2 N3 O3 InChI=1S/C4HCl2N3O3/c5-1-
    2(6)4(10)8-7-3(1)9(11)12/
    h(H,8,10);
    SCNATHDZNWMBOX-UHFFFAOYSA-N    		 C1(=C(C(=NNC1=O)N(=O)=O)Cl)Cl; ClC1=C(Cl
    )C(=NNC1=O)[N](=O)=O    		 4,5-bis(chloranyl)-3-nitro-1~{H}-pyridazin-6-one
    38020
    U2X
    ZINC000098209482    		 0 C16 H23 N O3 InChI=1S/C16H23NO3/c17-15
    (16(18)19)10-12-6-8-14(9-
    7-12)20-11-13-4-2-1-3-5-1
    3/h6-9,13,15H,1-5,10-11,1
    7H2,(H,18,19)/t15-/m0/s1;
    ZMSRPKLDTYMXDT-HNNXBMFYSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)OCC2CCCCC2; N[
    CH](Cc1ccc(OCC2CCCCC2)cc1)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)OCC2CCCCC2; O=C(O)C(N)Cc2
    ccc(OCC1CCCCC1)cc2; N[C@@H](Cc1ccc(OCC2C
    CCCC2)cc1)C(O)=O    		 O-(cyclohexylmethyl)-L-tyrosine
    38021
    U2Y
    ZINC000169745514    		 4 C10 H14 B N O3 InChI=1S/C10H14BNO3/c1-3-
    12(2)10(13)8-4-6-9(7-5-8)
    11(14)15/h4-7,14-15H,3H2,
    1-2H3;
    AWXVNEUNYSIXAD-UHFFFAOYSA-N    		 N(C)(CC)C(=O)c1ccc(B(O)O)cc1; CCN(C)C(=O
    )c1ccc(cc1)B(O)O; B(c1ccc(cc1)C(=O)N(C)C
    C)(O)O    		 {4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
    38022
    U2Z
    ZINC000095921087    		 4 C12 H15 N3 O InChI=1S/C12H15N3O/c1-9-6
    -11(8-16)14-15(9)12-5-3-2
    -4-10(12)7-13/h2-6,16H,7-
    8,13H2,1H3;
    JEGHUHKDKMLZCL-UHFFFAOYSA-N    		 n1c(cc(n1c2c(cccc2)CN)C)CO; Cc1cc(nn1c2c
    cccc2CN)CO; Cc1cc(CO)nn1c2ccccc2CN    		 [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol
    38023
    U30
    CHEMBL4740383
    DB17506    		 3 C23 H22 N8 O InChI=1S/C23H22N8O/c1-14-
    15(11-24)6-4-8-17(14)18-1
    0-19(28-22(25)27-18)20-13
    -31(30-29-20)12-16-7-5-9-
    21(26-16)23(2,3)32/h4-10,
    13,32H,12H2,1-3H3,(H2,25,
    27,28);
    BUXIAWLTBSXYSW-UHFFFAOYSA-N    		 Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C
    (C)(C)O)nn3)C#N; Cc1c(cccc1c2cc(nc(n2)N)
    c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N    		 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
    38024
    U31
    ZINC000058639083    		 0 C12 H20 N3 O9 P InChI=1S/C12H20N3O9P/c13-
    3-1-5-22-10-9(17)7(6-23-2
    5(19,20)21)24-11(10)15-4-
    2-8(16)14-12(15)18/h2,4,7
    ,9-11,17H,1,3,5-6,13H2,(H
    ,14,16,18)(H2,19,20,21)/t
    7-,9-,10-,11-/m1/s1;
    BYBLQLKEQYUZOM-QCNRFFRDSA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2OCCCN)COP(=O
    )(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=
    O)(O)O)O)OCCCN; NCCCO[C@@H]1[C@H](O)[C@@
    H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)OCCCN; NCCCO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)
    NC2=O    		 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
    38025
    U32
    DB08673
    ZINC000016051832    		 1 C12 H15 N3 O2 S2 InChI=1S/C12H15N3O2S2/c1-
    8(2)11-7-14-12(18-11)15-9
    -3-5-10(6-4-9)19(13,16)17
    /h3-8H,1-2H3,(H,14,15)(H2
    ,13,16,17);
    LPQUJAANWFHCJV-UHFFFAOYSA-N    		 CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1; C
    C(C)c1cnc(s1)Nc2ccc(cc2)S(=O)(=O)N; O=S(
    =O)(N)c2ccc(Nc1ncc(s1)C(C)C)cc2    		 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMIDE;
    PNU-230032
    38026
    U33
    CHEMBL222280
    DB12028
    ZINC000001081243    		 0 C9 H11 Br N2 O5 InChI=1S/C9H11BrN2O5/c10-
    4-2-12(9(16)11-8(4)15)7-1
    -5(14)6(3-13)17-7/h2,5-7,
    13-14H,1,3H2,(H,11,15,16)
    /t5-,6+,7+/m0/s1;
    WOVKYSAHUYNSMH-RRKCRQDMSA-N    		 OC[CH]1O[CH](C[CH]1O)N2C=C(Br)C(=O)NC2=O
    ; C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O; BrC
    =1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO; C1[C@
    @H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)
    O; OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(Br)C(=
    O)NC2=O    		 5-BROMO-2'-DEOXY URIDINE
    38027
    U34
    ZINC000098209483    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    5-1-2-12(10(17)11-5)9-8(1
    6)7(15)4(21-9)3-6(14)22(1
    8,19)20/h1-2,4,6-9,14-16H
    ,3H2,(H,11,13,17)(H2,18,1
    9,20)/t4-,6+,7-,8-,9-/m1/
    s1;
    FLYSTTLIYFQZMI-PMPOVCSBSA-N    		 O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2
    C=CC(=O)NC2=O)[P](O)(O)=O; O[CH](C[CH]1O
    [CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[P](O
    )(O)=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC
    (O)P(=O)(O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O
    2)CC(O)P(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)[
    C@H]2[C@@H]([C@@H]([C@H](O2)CC(O)P(=O)(O
    )O)O)O    		 URIDINE 5'-MONOMETHYLPHOSPHATE
    38028
    U35
    CHEMBL1069
    DB00177
    ZINC000003875259    		 5 C24 H29 N5 O3 InChI=1S/C24H29N5O3/c1-4-
    5-10-21(30)29(22(16(2)3)2
    4(31)32)15-17-11-13-18(14
    -12-17)19-8-6-7-9-20(19)2
    3-25-27-28-26-23/h6-9,11-
    14,16,22H,4-5,10,15H2,1-3
    H3,(H,31,32)(H,25,26,27,2
    8)/t22-/m0/s1;
    ACWBQPMHZXGDFX-QFIPXVFZSA-N    		 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3
    )[C@@H](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(
    cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(=O)O; C
    CCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)
    [CH](C(C)C)C(O)=O; CCCCC(=O)N(Cc1ccc(cc1
    )c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O    		 (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
    (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
    Diovan;
    Tareg;
    Provas;
    Exforge;
    N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine
    38029
    U36
    ZINC000058639051    		 0 C12 H19 N2 O10 P InChI=1S/C12H19N2O10P/c1-
    21-4-5-22-10-9(16)7(6-23-
    25(18,19)20)24-11(10)14-3
    -2-8(15)13-12(14)17/h2-3,
    7,9-11,16H,4-6H2,1H3,(H,1
    3,15,17)(H2,18,19,20)/t7-
    ,9-,10-,11-/m1/s1;
    LOGKNOMZHBMDQP-QCNRFFRDSA-N    		 COCCOC1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)
    O)O; COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C
    =CC(=O)NC2=O)COP(=O)(O)O)O; COCCO[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)
    NC2=O; COCCO[C@@H]1[C@H](O)[C@@H](CO[P](
    O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O; O=P(O)(O
    )OCC2OC(N1C(=O)NC(=O)C=C1)C(OCCOC)C2O    		 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
    38030
    U37    		 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(15)10-5)8-7(14
    )6(13)4(19-8)3-18-20(16,1
    7)21/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,15)(H2,16,17,2
    1)/t4-,6-,7-,8-/m1/s1;
    NSEBKRRODBXALJ-XVFCMESISA-N    		 O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S)
    O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)S)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O    		 URIDINE 5'-MONOTHIOPHOSPHATE
    38031
    U38
    CHEMBL1697724
    ZINC000004099035    		 2 C24 H32 O8 InChI=1S/C24H32O8/c1-24-9
    -8-14-13-5-3-12(25)10-11(
    13)2-4-15(14)16(24)6-7-17
    (24)31-23-20(28)18(26)19(
    27)21(32-23)22(29)30/h3,5
    ,10,14-21,23,25-28H,2,4,6
    -9H2,1H3,(H,29,30)/t14-,1
    5-,16+,17+,18+,19+,20-,21
    +,23-,24+/m1/s1;
    MTKNDAQYHASLID-QXYWQCSFSA-N    		 CC12CCC3c4ccc(cc4CCC3C1CCC2OC5C(C(C(C(O5
    )C(=O)O)O)O)O)O; C[C]12CC[CH]3[CH](CCc4c
    c(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O
    )[CH](O)[CH]5O)C(O)=O; C[C@]12CC[C@H]3[C
    @@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@
    @H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O
    )=O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C
    @@H]1CC[C@@H]2O[C@H]5[C@@H]([C@H]([C@@H]
    ([C@H](O5)C(=O)O)O)O)O)O    		 Estradiol-17beta-glucuronide
    38032
    U39
    CHEMBL5177388
    ZINC000206701523    		 1 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-2
    -24-17-10-6-5-9-16(17)19-
    18(21)14-7-3-4-8-15(14)20
    -25(22,23)13-11-12-13/h3-
    10,13,20H,2,11-12H2,1H3,(
    H,19,21);
    RCSLEKLNDJJJLF-UHFFFAOYSA-N    		 CCOc1ccccc1NC(=O)c2ccccc2NS(=O)(=O)C3CC3
    ; CCOc1ccccc1NC(=O)c2ccccc2N[S](=O)(=O)C
    3CC3; O=S(=O)(Nc1ccccc1C(=O)Nc1ccccc1OCC
    )C1CC1    		 2-[(cyclopropanesulfonyl)amino]-N-(2-ethoxyphenyl)benzamide
    38033
    U3A    		 3 C20 H17 F3 N4 O4 InChI=1S/C20H17F3N4O4/c1-
    31-14-10-11(6-8-24-14)7-9
    -25-18(29)15-16(28)19(30)
    27-17(26-15)12-4-2-3-5-13
    (12)20(21,22)23/h2-6,8,10
    ,28H,7,9H2,1H3,(H,25,29)(
    H,26,27,30);
    AUIOMZXCKKSZAA-UHFFFAOYSA-N    		 C=2(NC(c1ccccc1C(F)(F)F)=NC(C=2O)=O)C(NC
    Cc3ccnc(c3)OC)=O; COc1cc(ccn1)CCNC(=O)C2
    =C(C(=O)N=C(N2)c3ccccc3C(F)(F)F)O; COc1c
    c(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3ccccc3C(F
    )(F)F)ccn1    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide
    38034
    U3B    		 0 C29 H40 N4 O7 InChI=1S/C29H40N4O7/c1-28
    (2,3)12-31-11-14-10-17(32
    (4)5)15-8-13-9-16-21(33(6
    )7)24(36)20(27(30)39)26(3
    8)29(16,40)25(37)18(13)23
    (35)19(15)22(14)34/h10,13
    ,16,21,31,34-35,38,40H,8-
    9,11-12H2,1-7H3,(H2,30,39
    )/t13-,16-,21-,29-/m0/s1;
    VJYKVCURWJGLPG-IQZGDKDPSA-N    		 CC(C)(C)CNCc1cc(c2c(c1O)C(=C3C(C2)CC4C(C
    (=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)N(C)
    C; CC(C)(C)CNCc1cc(c2c(c1O)C(=C3[C@@H](C
    2)C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O
    )C(=O)N)N(C)C)O)N(C)C; CN(C)[C@H]1[C@@H]
    2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3
    C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C;
    CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C)
    C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1=
    O)O)O)N(C)C    		 Omadacycline;
    Omadacycline;
    (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
    38035
    U3C
    ZINC000158527183    		 1 C11 H15 N3 O InChI=1S/C11H15N3O/c1-8-4
    -2-6-10(13-8)14-11(15)9-5
    -3-7-12-9/h2,4,6,9,12H,3,
    5,7H2,1H3,(H,13,14,15)/t9
    -/m1/s1;
    QILVMVSMHKJUDZ-SECBINFHSA-N    		 Cc1cccc(n1)NC(=O)C2CCCN2; O=C(Nc1cccc(C)
    n1)C1CCCN1; Cc1cccc(n1)NC(=O)[C@H]2CCCN2
    ; Cc1cccc(NC(=O)[C@H]2CCCN2)n1; Cc1cccc(
    NC(=O)[CH]2CCCN2)n1    		 N-(6-methylpyridin-2-yl)-D-prolinamide
    38036
    U3D    		 1 C46 H88 N O8 P InChI=1S/C46H88NO8P/c1-6-
    8-10-12-14-16-18-20-22-23
    -25-26-28-30-32-34-36-38-
    45(48)52-42-44(43-54-56(5
    0,51)53-41-40-47(3,4)5)55
    -46(49)39-37-35-33-31-29-
    27-24-21-19-17-15-13-11-9
    -7-2/h20-22,24,44H,6-19,2
    3,25-43H2,1-5H3/b22-20-,2
    4-21-/t44-/m1/s1;
    QLEJPADMSQQACL-WWUFLCHTSA-N    		 CCCCCCCCC=CCCCCCCCCCC(=O)OC[CH](CO[P]([O
    -])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC
    CCCCCC; C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)O
    CC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(
    =O)OCC[N+](C)(C)C; CCCCCCCCC=CCCCCCCCCCC
    (=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=
    O)CCCCCCCC=CCCCCCCCC; CCCCCCCC/C=C\CCCCC
    CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)
    (C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCC
    C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(
    =O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
    CCCC    		 [(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;
    [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate
    38037
    U3E
    CHEMBL5284249    		 2 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c26-2
    0(15-6-7-15)25-19-11-16(8
    -9-23-19)21(27)24-18-10-1
    7(12-22-13-18)14-4-2-1-3-
    5-14/h1-5,8-13,15H,6-7H2,
    (H,24,27)(H,23,25,26);
    PXMDNOCHJZJAFM-UHFFFAOYSA-N    		 O=C(Nc1cc(ccn1)C(=O)Nc2cncc(c2)c3ccccc3)
    C4CC4; c1ccc(cc1)c2cc(cnc2)NC(=O)c3ccnc(
    c3)NC(=O)C4CC4; O=C(Nc1cc(ccn1)C(=O)Nc1c
    c(cnc1)c1ccccc1)C1CC1    		 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide
    38038
    U3F    		 2 C29 H27 Cl F4 N2 O4 InChI=1S/C29H27ClF4N2O4/c
    30-25-20(31)12-22-19(23(2
    5)24-18(27(35)38)10-11-21
    (26(24)32)39-28(33)34)13-
    29(40-22,15-4-2-1-3-5-15)
    14-36-16-6-8-17(37)9-7-16
    /h1-5,10-12,16-17,28,36-3
    7H,6-9,13-14H2,(H2,35,38)
    /t16-,17-,29-/m1/s1;
    FXFZYILRQQAUGE-RIYSCVPDSA-N    		 NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(F)cc3O
    [C@@](CN[C@@H]4CC[C@@H](O)CC4)(Cc23)c5cc
    ccc5; NC(=O)c1ccc(OC(F)F)c(F)c1c2c(Cl)c(
    F)cc3O[C](CN[CH]4CC[CH](O)CC4)(Cc23)c5cc
    ccc5; c1ccc(cc1)C2(Cc3c(cc(c(c3c4c(ccc(c
    4F)OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O;
    c1ccc(cc1)[C@@]2(Cc3c(cc(c(c3c4c(ccc(c4F
    )OC(F)F)C(=O)N)Cl)F)O2)CNC5CCC(CC5)O    		 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide
    38039
    U3G
    ZINC000085582853    		 1 C43 H76 N O8 P InChI=1S/C43H76NO8P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-23-25-27-29-31-33-35-42
    (45)49-39-41(40-51-53(47,
    48)50-38-37-44)52-43(46)3
    6-34-32-30-28-26-24-21-18
    -16-14-12-10-8-6-4-2/h11,
    13,17-19,21-23,27,29,41H,
    3-10,12,14-16,20,24-26,28
    ,30-40,44H2,1-2H3,(H,47,4
    8)/b13-11-,19-17-,21-18-,
    23-22-,29-27-/t41-/m1/s1;
    VFUVYNGTMNUBMF-ZRVIQYDLSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCC
    =CCC=CCC=CCC=CCCCCC)CO[P](O)(=O)OCCN; [C
    @H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCC\C=
    C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)C
    OP(O)(=O)OCCN; CCCCCCCC\C=C/CCCCCCCC(=O)
    O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/
    CCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC=CCCCCC
    CCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
    )COP(=O)(O)OCCN; CCCCCCCC/C=C\CCCCCCCC(=
    O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=
    C\CCCCC)COP(=O)(O)OCCN    		 (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
    38040
    U3H
    ZINC000033821547    		 2 C9 H17 N2 O14 P3 InChI=1S/C9H17N2O14P3/c12
    -6-3-5(23-8(6)11-2-1-7(13
    )10-9(11)14)4-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h1-2,5-6,8-9,12,14H,3-
    4H2,(H,10,13)(H,18,19)(H,
    20,21)(H2,15,16,17)/t5-,6
    +,8+,9+/m0/s1;
    CVEDUOUYNXHQBA-HIORRCEOSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C=CC
    (=O)NC1O)C(O)C2; O[C@@H]1C[C@@H](CO[P@@]
    (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O[C@H]1
    N2C=CC(=O)N[C@H]2O; C1C(OC(C1O)N2C=CC(=O
    )NC2O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O; O[C
    H]1C[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    O)=O)O[CH]1N2C=CC(=O)N[CH]2O; C1[C@H](O[
    C@H]([C@@H]1O)N2C=CC(=O)NC2O)CO[P@](=O)(
    O)O[P@](=O)(O)OP(=O)(O)O    		 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE
    38041
    U3I    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-3-
    24-11-5-4-6-18(24)14(2)29
    -16-7-8-17-15(12-16)13-25
    (22(17)28)19-9-10-20(26)2
    3-21(19)27/h7-8,12,14,18-
    19H,3-6,9-11,13H2,1-2H3,(
    H,23,26,27)/t14-,18-,19+/
    m1/s1;
    FVZCFUKXGUUDBQ-ZMYBRWDISA-N    		 CCN1CCCCC1C(C)Oc2ccc3c(c2)CN(C3=O)C4CCC(
    =O)NC4=O; CCN1CCCC[CH]1[CH](C)Oc2ccc3C(=
    O)N(Cc3c2)[CH]4CCC(=O)NC4=O; CCN1CCCC[C@
    @H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4C
    CC(=O)NC4=O; CCN1CCCCC1C(C)Oc1cc2CN(C3CC
    C(=O)NC3=O)C(=O)c2cc1; CCN1CCCC[C@@H]1[C
    @@H](C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)
    NC4=O    		 (3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
    38042
    U3J    		 1 C10 H14 N4 O12 P2 InChI=1S/C10H14N4O12P2/c1
    5-5-3(1-24-28(22,23)26-27
    (19,20)21)25-9(6(5)16)14-
    2-11-4-7(14)12-10(18)13-8
    (4)17/h2-3,5-6,9,15-16H,1
    H2,(H,22,23)(H2,19,20,21)
    (H2,12,13,17,18)/t3-,5+,6
    +,9-/m1/s1;
    YMOPVQQBWLGDOD-GFRUICAKSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)NC(=O)NC2=O; O[C@@H]1[C@H](O)[C@@H]
    (O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3
    C(=O)NC(=O)Nc23; c1nc2c(n1[C@H]3[C@H]([C
    @H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC
    (=O)NC2=O; N1C(=O)c2ncn(c2NC1=O)C3C(O)C(
    C(COP(O)(=O)OP(=O)(O)O)O3)O; O[CH]1[CH](
    O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2
    cnc3C(=O)NC(=O)Nc23    		 xanthosine diphosphate
    38043
    U3K
    ZINC000000278104    		 1 C14 H17 N O InChI=1S/C14H17NO/c1-12-8
    -9-14(16-12)11-15(2)10-13
    -6-4-3-5-7-13/h3-9H,10-11
    H2,1-2H3;
    PLXKOSIEYNAHBU-UHFFFAOYSA-N    		 CN(Cc1oc(C)cc1)Cc2ccccc2; Cc1ccc(o1)CN(C
    )Cc2ccccc2    		 ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
    38044
    U3L
    CHEMBL5286729    		 1 C8 H8 Br N3 O2 InChI=1S/C8H8BrN3O2/c9-5-
    3-4(13)7(14)6(12-5)8-10-1
    -2-11-8/h3,14H,1-2H2,(H,1
    0,11)(H,12,13);
    UCBYETGFPVQHHE-UHFFFAOYSA-N    		 OC1=C(NC(Br)=CC1=O)C1=NCCN1; C1CN=C(N1)C
    2=C(C(=O)C=C(N2)Br)O; OC1=C(NC(=CC1=O)Br
    )C2=NCCN2    		 (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one
    38045
    U3M    		 2 C25 H16 N2 O2 InChI=1S/C25H16N2O2/c28-2
    5(29)22-13-20(17-7-8-23-1
    9(11-17)4-2-9-26-23)12-21
    (14-22)18-6-5-16-3-1-10-2
    7-24(16)15-18/h1-15H,(H,2
    8,29);
    OROXLWZECIFWHN-UHFFFAOYSA-N    		 c1cc2ccc(cc2nc1)c3cc(cc(c3)C(=O)O)c4ccc5
    c(c4)cccn5; OC(=O)c1cc(cc(c1)c2ccc3cccnc
    3c2)c4ccc5ncccc5c4    		 3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
    38046
    U3N
    CHEMBL4212937    		 2 C13 H12 F N3 O2 S Se InChI=1S/C13H12FN3O2SSe/c
    14-9-1-3-10(4-2-9)16-13(2
    1)17-11-5-7-12(8-6-11)20(
    15,18)19/h1-8H,(H2,15,18,
    19)(H2,16,17,21);
    WEUISFFZQUMPMK-UHFFFAOYSA-N    		 c1cc(ccc1NC(=[Se])Nc2ccc(cc2)S(=O)(=O)N)
    F; N[S](=O)(=O)c1ccc(NC(=[Se])Nc2ccc(F)c
    c2)cc1    		 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)selenourea
    38047
    U3O    		 2 C16 H11 Cl2 F3 O3 S InChI=1S/C16H11Cl2F3O3S/c
    1-8(15(22)23)25-14-7-10(3
    -4-11(14)17)24-13-5-2-9(6
    -12(13)18)16(19,20)21/h2-
    8H,1H3,(H,22,23)/t8-/m1/s
    1;
    NFVBERYRRKUMCL-MRVPVSSYSA-N    		 CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)
    (F)F; C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)
    ccc1Cl)C(O)=O; C[C@@H](Sc1cc(Oc2ccc(cc2C
    l)C(F)(F)F)ccc1Cl)C(O)=O; C[C@H](C(=O)O)
    Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F    		 (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
    38048
    U3P
    CHEMBL460741
    DB02714
    ZINC000004095646    		 10 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-3
    -4-7(20-21(16,17)18)6(14)
    8(19-4)11-2-1-5(13)10-9(1
    1)15/h1-2,4,6-8,12,14H,3H
    2,(H,10,13,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    FOGRQMPFHUHIGU-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)CO)OP(=O)(O)O)O; O=C1NC(=O)N(C=C1)
    C2OC(C(OP(=O)(O)O)C2O)CO; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)N
    C2=O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(
    =O)(O)O)O; OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)N2C=CC(=O)NC2=O    		 3'-URIDINEMONOPHOSPHATE
    38049
    U3Q    		 1 C15 H16 O2 InChI=1S/C15H16O2/c16-15(
    17)11-4-2-7-13-9-5-8-12-6
    -1-3-10-14(12)13/h1,3,5-6
    ,8-10H,2,4,7,11H2,(H,16,1
    7);
    MBQDHVLINYDJHO-UHFFFAOYSA-N    		 OC(=O)CCCCc1cccc2ccccc12; c1ccc2c(c1)ccc
    c2CCCCC(=O)O    		 1-Naphthalenepentanoic acid;
    5-naphthalen-1-ylpentanoic acid
    38050
    U3R    		 1 C13 H15 N O3 InChI=1S/C13H15NO3/c1-9(1
    5)14-7-11(12(8-14)13(16)1
    7)10-5-3-2-4-6-10/h2-6,11
    -12H,7-8H2,1H3,(H,16,17)/
    t11-,12+/m1/s1;
    UJHLINFGICYWPQ-NEPJUHHUSA-N    		 OC(=O)C1CN(CC1c1ccccc1)C(=O)C; CC(=O)N1C
    C(C(C1)C(=O)O)c2ccccc2; CC(=O)N1C[C@@H](
    [C@H](C1)c2ccccc2)C(O)=O; CC(=O)N1C[CH](
    [CH](C1)c2ccccc2)C(O)=O; CC(=O)N1C[C@@H]
    ([C@H](C1)C(=O)O)c2ccccc2    		 (3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
    38051
    U3S
    ZINC000058639054    		 1 C14 H21 N3 O5 InChI=1S/C14H21N3O5/c18-1
    0-4-7-17(14(21)15-10)13-1
    2(20)11(19)9(22-13)8-16-5
    -2-1-3-6-16/h4,7,9,11-13,
    19-20H,1-3,5-6,8H2,(H,15,
    18,21)/t9-,11-,12+,13+/m0
    /s1;
    PJCAMYRNNJAIMT-FTYKPCCVSA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2
    )N3C=CC(=O)NC3=O; C1CCN(CC1)C[C@H]2[C@@H
    ]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O
    [CH]1[CH](O)[CH](O[CH]1CN2CCCCC2)N3C=CC(
    =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)
    CN3CCCCC3; C1CCN(CC1)CC2C(C(C(O2)N3C=CC(
    =O)NC3=O)O)O    		 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38052
    U3T
    ZINC000002507633    		 1 C15 H18 O3 InChI=1S/C15H18O3/c1-2-12
    -18-14-10-7-6-9-13(14)8-4
    -3-5-11-15(16)17/h1,6-7,9
    -10H,3-5,8,11-12H2,(H,16,
    17);
    CUNYTKVXYZYERK-UHFFFAOYSA-N    		 OC(=O)CCCCCc1ccccc1OCC#C; C#CCOc1ccccc1C
    CCCCC(=O)O    		 6-(2-prop-2-ynoxyphenyl)hexanoic acid;
    Benzenehexanoic acid, 2-(2-propyn-1-yloxy)-;
    6-{2-[(Prop-2-yn-1-yl)oxy]phenyl}hexanoic acid
    38053
    U3U
    CHEMBL5291486    		 1 C7 H7 Br N2 O4 InChI=1S/C7H7BrN2O4/c1-14
    -10-7(13)5-6(12)3(11)2-4(
    8)9-5/h2,12H,1H3,(H,9,11)
    (H,10,13);
    XEEQPDARENFLGY-UHFFFAOYSA-N    		 CONC(=O)C1=C(O)C(=O)C=C(Br)N1; CONC(=O)C
    1=C(C(=O)C=C(N1)Br)O; OC1=C(NC(Br)=CC1=O
    )C(=O)NOC    		 6-bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
    38054
    U3V
    CHEMBL4635926    		 3 C24 H38 N6 O4 InChI=1S/C24H38N6O4/c1-24
    (2,3)19-14-18(29(5)28-19)
    23(34)30-11-9-15(10-12-30
    )13-17(21(32)25-4)27-22(3
    3)16-7-6-8-20(31)26-16/h1
    4-17H,6-13H2,1-5H3,(H,25,
    32)(H,26,31)(H,27,33)/t16
    -,17-/m0/s1;
    SLKUTPSFHQUWLD-IRXDYDNUSA-N    		 c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(
    NC)=O)NC(C3CCCC(N3)=O)=O; CC(C)(C)c1cc(n
    (n1)C)C(=O)N2CCC(CC2)CC(C(=O)NC)NC(=O)C3
    CCCC(=O)N3; CC(C)(C)c1cc(n(n1)C)C(=O)N2C
    CC(CC2)C[C@@H](C(=O)NC)NC(=O)[C@@H]3CCCC
    (=O)N3; CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2c
    c(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3;
    CNC(=O)[CH](CC1CCN(CC1)C(=O)c2cc(nn2C)C
    (C)(C)C)NC(=O)[CH]3CCCC(=O)N3    		 (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
    38055
    U3W
    CHEMBL284861
    ZINC000000027361    		 1 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-1
    1-9(13)12(10(14)15-11)7-8
    -5-3-2-4-6-8/h2-6H,7H2,1H
    3;
    JDSJDASOXWCHPN-UHFFFAOYSA-N    		 CN1SC(=O)N(Cc2ccccc2)C1=O; CN1C(=O)N(C(=
    O)S1)Cc2ccccc2    		 2-methyl-4-(phenylmethyl)-1,2,4-thiadiazolidine-3,5-dione
    38056
    U3X
    ZINC000098209484    		 0 C16 H24 N2 O2 InChI=1S/C16H24N2O2/c17-1
    5(16(19)20)10-12-6-8-14(9
    -7-12)18-11-13-4-2-1-3-5-
    13/h6-9,13,15,18H,1-5,10-
    11,17H2,(H,19,20)/t15-/m0
    /s1;
    NUIBFAHQOJEDAX-HNNXBMFYSA-N    		 N[CH](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O; O=C(
    O)C(N)Cc2ccc(NCC1CCCCC1)cc2; c1cc(ccc1C[
    C@@H](C(=O)O)N)NCC2CCCCC2; N[C@@H](Cc1cc
    c(NCC2CCCCC2)cc1)C(O)=O; c1cc(ccc1CC(C(=
    O)O)N)NCC2CCCCC2    		 4-[(cyclohexylmethyl)amino]-L-phenylalanine
    38057
    U3Y
    CHEMBL4645967    		 3 C23 H24 N10 O5 S InChI=1S/C23H24N10O5S/c1-
    24-19(35)15-10-39-21(26-1
    5)16-7-13(25-20(36)14-8-1
    7(34)32(2)23(38)27-14)9-3
    3(16)22(37)12-5-3-11(4-6-
    12)18-28-30-31-29-18/h3-6
    ,10,13-14,16H,7-9H2,1-2H3
    ,(H,24,35)(H,25,36)(H,27,
    38)(H,28,29,30,31)/t13-,1
    4-,16+/m0/s1;
    SYFLGRBSBZONAM-OFQRWUPVSA-N    		 CNC(=O)c1csc(n1)[CH]2C[CH](CN2C(=O)c3ccc
    (cc3)c4[nH]nnn4)NC(=O)[CH]5CC(=O)N(C)C(=
    O)N5; c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc
    (cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O;
    CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN2C(=O)c3
    ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5CC(=O)N(
    C(=O)N5)C; CNC(=O)c1csc(n1)C2CC(CN2C(=O)
    c3ccc(cc3)c4[nH]nnn4)NC(=O)C5CC(=O)N(C(=
    O)N5)C; CNC(=O)c1csc(n1)[C@H]2C[C@@H](CN
    2C(=O)c3ccc(cc3)c4[nH]nnn4)NC(=O)[C@@H]5
    CC(=O)N(C)C(=O)N5    		 (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide
    38058
    U3Z
    CHEMBL4865855    		 1 C31 H30 Cl N O4 InChI=1S/C31H30ClNO4/c1-4
    -21-5-7-22(8-6-21)18-33-2
    8(35)26-17-24(29(2,3)36)1
    1-14-27(26)31(33,23-9-12-
    25(32)13-10-23)37-20-30(1
    9-34)15-16-30/h1,5-14,17,
    34,36H,15-16,18-20H2,2-3H
    3/t31-/m1/s1;
    LTEBUYNLVXWZOS-WJOKGBTCSA-N    		 CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C
    )[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(O)
    c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(
    OCC4(CO)CC4)c5ccc(Cl)cc5; CC(C)(c1ccc2c(
    c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO
    )Cc5ccc(cc5)C#C)O; CC(C)(c1ccc2c(c1)C(=O
    )N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc
    5)C#C)O    		 (3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
    38059
    U40    		 1 C29 H30 N4 O3 InChI=1S/C29H30N4O3/c34-2
    6(33-16-14-29(15-17-33)27
    (35)31-28(36)32-29)23-18-
    25(30-24-9-5-4-8-22(23)24
    )21-12-10-20(11-13-21)19-
    6-2-1-3-7-19/h4-5,8-13,18
    -19H,1-3,6-7,14-17H2,(H2,
    31,32,35,36);
    QBVAAXZTDPXUFJ-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C4CCCCC4)C(
    =O)N5CCC6(CC5)C(=O)NC(=O)N6; O=C1NC(=O)C
    2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5
    )C6CCCCC6)N1    		 8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
    38060
    U41    		 2 C21 H20 Cl F N2 O2 InChI=1S/C21H20ClFN2O2/c1
    -13(18(26)24-17-7-5-16(23
    )6-8-17)20-10-21(11-20,12
    -20)25-19(27)14-3-2-4-15(
    22)9-14/h2-9,13H,10-12H2,
    1H3,(H,24,26)(H,25,27)/t1
    3-,20-,21+/m1/s1;
    ORFXTXYARYWSKK-PZVFOTJXSA-N    		 C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC
    (=O)c4cccc(c4)Cl; CC(C(=O)Nc1ccc(cc1)F)C
    23CC(C2)(C3)NC(=O)c4cccc(c4)Cl; C[C@H](C
    (=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cc
    cc(Cl)c4; C[CH](C(=O)Nc1ccc(F)cc1)C23CC(
    C2)(C3)NC(=O)c4cccc(Cl)c4; C(=O)(c1cccc(
    c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C
    4    		 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
    38061
    U42    		 11 C61 H96 O7 InChI=1S/C61H96O7/c1-12-1
    3-14-15-16-17-18-19-20-21
    -22-23-41-55(62)66-46-54-
    56(63)57(64)58(65)59(67-5
    4)68-61(10,11)45-29-39-50
    (5)37-27-36-49(4)35-26-33
    -47(2)31-24-25-32-48(3)34
    -28-38-51(6)42-43-53-52(7
    )40-30-44-60(53,8)9/h24-2
    8,31-38,42-43,54,56-59,63
    -65H,12-23,29-30,39-41,44
    -46H2,1-11H3/b25-24+,33-2
    6+,34-28+,36-27+,43-42+,4
    7-31+,48-32+,49-35+,50-37
    +,51-38+/t54-,56-,57+,58-
    ,59-/m1/s1;
    UNHCNUWVUVAPFE-UMEHYRLESA-N    		 CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]
    ([C@H]([C@H](O1)OC(C)(C)CCC/C(=C/C=C/C(=
    C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C
    2=C(CCCC2(C)C)C)/C)/C)/C)O)O)O; CCCCCCCC
    CCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)CCCC(C)=
    CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C
    C2=C(C)CCCC2(C)C)[CH](O)[CH](O)[CH]1O; C
    CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(C)(C
    )CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=
    C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)[C@
    H](O)[C@@H](O)[C@@H]1O; CCCCCCCCCCCCCCC(
    =O)OCC1C(C(C(C(O1)OC(C)(C)CCCC(=CC=CC(=C
    C=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C
    )C)C)C)C)C)O)O)O    		 [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl pentadecanoate
    38062
    U43
    ZINC000000112270    		 1 C8 H9 F3 N2 InChI=1S/C8H9F3N2/c1-13-7
    -3-2-5(4-6(7)12)8(9,10)11
    /h2-4,13H,12H2,1H3;
    KWYSQBACVABOFL-UHFFFAOYSA-N    		 CNc1ccc(cc1N)C(F)(F)F; Nc1cc(ccc1NC)C(F)
    (F)F    		 N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
    38063
    U44    		 2 C11 H22 N2 O3 S InChI=1S/C11H22N2O3S/c1-1
    1(2,3)9(15)10(16)13-5-4-8
    (14)12-6-7-17/h9,15,17H,4
    -7H2,1-3H3,(H,12,14)(H,13
    ,16)/t9-/m0/s1;
    YIIGMETYCAAZBV-VIFPVBQESA-N    		 CC(C)(C)C(C(=O)NCCC(=O)NCCS)O; CC(C)(C)[
    CH](O)C(=O)NCCC(=O)NCCS; CC(C)(C)[C@H](C
    (=O)NCCC(=O)NCCS)O; CC(C)(C)[C@@H](O)C(=
    O)NCCC(=O)NCCS; C(S)CNC(CCNC(=O)C(C(C)(C
    )C)O)=O    		 (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
    38064
    U45
    ZINC000032909538    		 1 C24 H20 N4 O3 InChI=1S/C24H20N4O3/c25-2
    3(30)22-18-9-1-2-10-19(18
    )24(31)28(26-22)14-15(29)
    13-27-20-11-5-3-7-16(20)1
    7-8-4-6-12-21(17)27/h1-12
    ,15,29H,13-14H2,(H2,25,30
    )/t15-/m1/s1;
    GAPCICIYPZRQFH-OAHLLOKOSA-N    		 NC(=O)C1=NN(C[C@H](O)Cn2c3ccccc3c4ccccc2
    4)C(=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2C
    [C@H](CN4C(=O)c5ccccc5C(=N4)C(=O)N)O; NC
    (=O)C1=NN(C[CH](O)Cn2c3ccccc3c4ccccc24)C
    (=O)c5ccccc15; c1ccc2c(c1)c3ccccc3n2CC(C
    N4C(=O)c5ccccc5C(=N4)C(=O)N)O    		 3-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-4-oxidanylidene-phthalazine-1-carboxamide
    38065
    U46
    ZINC000043772225    		 1 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    6-9-17(22)12-13-19-18(16-
    14-20(19)25-15-16)10-7-4-
    5-8-11-21(23)24/h4,7,12-1
    3,16-20,22H,2-3,5-6,8-11,
    14-15H2,1H3,(H,23,24)/b7-
    4-,13-12+/t16-,17-,18+,19
    -,20-/m1/s1;
    LQANGKSBLPMBTJ-ZESXDWFFSA-N    		 CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O;
    CCCCC[CH](O)C=C[CH]1[CH]2C[CH](CO2)[CH]1
    CC=CCCCC(O)=O; CCCCC[C@H](\C=C\[C@H]1[C@
    H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)CO2)O;
    CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2C[C@H](C
    O2)[C@@H]1C\C=C/CCCC(O)=O; O=C(O)CCC\C=C
    /CC2C(/C=C/C(O)CCCCC)C1OCC2C1    		 (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPT-5-YL}HEPT-5-ENOIC ACID;
    9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
    38066
    U48    		 0 C10 H17 N3 O7 P InChI=1S/C10H16N3O7P/c1-5
    -3-13(10(15)12-9(5)11)8-2
    -6(14)7(20-8)4-19-21(16,1
    7)18/h3,6-8,14H,2,4H2,1H3
    ,(H2,11,12,15)(H2,16,17,1
    8)/p+1/t6-,7+,8+/m0/s1;
    RGDVNLHBCKWZDA-XLPZGREQSA-O    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)[NH+]=C1N; CC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N;
    CC1=CN(C(=O)[NH+]=C1N)C2CC(C(O2)COP(=O)(
    O)O)O; CC1=CN(C(=O)[NH+]=C1N)[C@H]2C[C@@
    H]([C@H](O2)COP(=O)(O)O)O    		 5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE;
    [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    38067
    U49
    CHEMBL496879
    DB08674
    ZINC000003870365    		 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c27-1
    2-19-5-4-17-10-25(19)33-2
    1-7-6-18-2-1-3-24(22(18)1
    1-21)31-9-8-23(26(31)32)2
    9-14-20-13-28-16-30(20)15
    -17/h1-7,10-11,13,16,23,2
    9H,8-9,14-15H2/t23-/m1/s1;
    USPFJPDEADLGIG-HSZRJFAPSA-N    		 c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6
    ccc(c(c6)O3)C#N; O=C1[CH]2CCN1c3cccc4ccc
    (Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34; O=C1[C@
    H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5
    C#N)cc34; O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2
    cncc2CNC3CC4)ccc5ccc6    		 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE;
    COMPOUND 49
    38068
    U4B    		 1 C7 H4 F N O4 InChI=1S/C7H4FNO4/c8-4-3(
    6(10)11)1-2-9-5(4)7(12)13
    /h1-2H,(H,10,11)(H,12,13);
    IEQUQLPYQQVCNF-UHFFFAOYSA-N    		 c1cnc(c(c1C(=O)O)F)C(=O)O; OC(=O)c1ccnc(
    C(O)=O)c1F    		 3-fluoranylpyridine-2,4-dicarboxylic acid
    38069
    U4C    		 2 C12 H14 N2 O InChI=1S/C12H14N2O/c15-11
    -12(6-3-7-13-12)8-9-4-1-2
    -5-10(9)14-11/h1-2,4-5,13
    H,3,6-8H2,(H,14,15)/t12-/
    m0/s1;
    ABOZUPQQWCLVDB-LBPRGKRZSA-N    		 O=C1Nc2ccccc2C[C]13CCCN3; O=C1Nc2ccccc2C
    C21CCCN2; O=C1Nc2ccccc2C[C@@]13CCCN3; c1
    ccc2c(c1)CC3(CCCN3)C(=O)N2; c1ccc2c(c1)C
    [C@@]3(CCCN3)C(=O)N2    		 (2S)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
    38070
    U4D
    ZINC000008698270    		 1 C6 H4 F3 N O InChI=1S/C6H4F3NO/c7-6(8,
    9)4-1-2-5(11)10-3-4/h1-3H
    ,(H,10,11);
    BYRJSCNPUHYZQE-UHFFFAOYSA-N    		 c1cc(ncc1C(F)(F)F)O; Oc1ccc(cn1)C(F)(F)F
    ; FC(F)(F)c1cnc(O)cc1    		 5-(trifluoromethyl)pyridin-2-one
    38071
    U4F
    ZINC000020623001    		 2 C23 H20 N2 O3 InChI=1S/C23H20N2O3/c26-2
    2-16-5-2-1-4-15(16)18-14-
    20(24-19-7-3-6-17(22)21(1
    8)19)25-10-8-23(9-11-25)2
    7-12-13-28-23/h1-7,14H,8-
    13H2;
    WRRCVQZTYRSVQE-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3cc(nc4c3c(ccc4)C2=O)N5CCC6
    (CC5)OCCO6; O=C1c2ccccc2c3cc(nc4cccc1c34
    )N5CCC6(CC5)OCCO6    		 15-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-14-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
    38072
    U4G
    CHEMBL440685
    ZINC000001652272    		 8 C9 H21 N3 InChI=1S/C9H21N3/c1-2-3-4
    -5-6-7-8-12-9(10)11/h2-8H
    2,1H3,(H4,10,11,12);
    XPYXSZDENRDLKD-UHFFFAOYSA-N    		 [H]/N=C(\N)/NCCCCCCCC; C(C)CCCCCCNC(\N)=
    N; CCCCCCCCNC(N)=N; CCCCCCCCNC(=N)N    		 N-octylguanidine
    38073
    U4I    		 4 C19 H21 F2 N3 O4 S InChI=1S/C19H21F2N3O4S/c1
    -12-7-14(19(20)21)9-17(8-
    12)29(27,28)24(3)11-18(26
    )23-16-6-4-5-15(10-16)22-
    13(2)25/h4-10,19H,11H2,1-
    3H3,(H,22,25)(H,23,26);
    MYNNHYIXRANCAX-UHFFFAOYSA-N    		 CN(CC(=O)Nc1cccc(NC(C)=O)c1)[S](=O)(=O)c
    2cc(C)cc(c2)C(F)F; O=S(=O)(N(C)CC(=O)Nc1
    cccc(NC(C)=O)c1)c1cc(C)cc(c1)C(F)F; Cc1c
    c(cc(c1)S(=O)(=O)N(C)CC(=O)Nc2cccc(c2)NC
    (=O)C)C(F)F    		 N-(3-acetamidophenyl)-N~2~-[3-(difluoromethyl)-5-methylbenzene-1-sulfonyl]-N~2~-methylglycinamide
    38074
    U4J
    CHEMBL4073646
    ZINC000001132980    		 4 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-7-5-10(6-8-13)11-3-2-4-
    12(9-11)14(15)16/h2-9H,1H
    3,(H,15,16);
    VWDMBLJBLIUXFS-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cccc(c2)C(=O)O; COc1ccc(cc
    1)c2cccc(c2)C(O)=O    		 3-(4-methoxyphenyl)benzoic acid
    38075
    U4K
    CHEMBL1727684
    ZINC000000851327    		 1 C11 H9 N O2 S InChI=1S/C11H9NO2S/c13-10
    (14)7-15-11-9-4-2-1-3-8(9
    )5-6-12-11/h1-6H,7H2,(H,1
    3,14);
    PISYQRRSPUEVQL-UHFFFAOYSA-N    		 OC(=O)CSc1nccc2ccccc12; c1ccc2c(c1)ccnc2
    SCC(=O)O    		 2-isoquinolin-1-ylsulfanylethanoic acid;
    (Isoquinolin-1-ylsulfanyl)-acetic acid;
    2-(Isoquinolin-1-ylthio)acetic acid
    38076
    U4L    		 1 C26 H30 N8 O InChI=1S/C26H30N8O/c1-3-2
    1(35)34-15-26(16-34)8-11-
    33(14-26)24-18(12-27)23(2
    9-25(30-24)32-9-4-5-10-32
    )22-17(2)6-7-20-19(22)13-
    28-31-20/h6-7,13H,3-5,8-1
    1,14-16H2,1-2H3,(H,28,31);
    FTVJMOHSJKCESM-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CCN(C2)c3c(c(nc(n3)N4CCC
    C4)c5c(ccc6c5cn[nH]6)C)C#N; CCC(=O)N1CC2
    (CCN(C2)c3nc(nc(c3C#N)c4c(C)ccc5[nH]ncc4
    5)N6CCCC6)C1; CCC(=O)N1CC2(CCN(C2)c2nc(n
    c(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1    		 (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
    38077
    U4M    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    10(4-20-22(17,18)19)7(15)
    6(11)8(21-10)13-3-2-5(14)
    12-9(13)16/h2-3,6-8,15H,4
    H2,1H3,(H,12,14,16)(H2,17
    ,18,19)/t6-,7+,8-,10-/m1/
    s1;
    ZQJMYOGITIALJZ-IBCQBUCCSA-N    		 C[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=O)N
    C2=O)F)O)COP(=O)(O)O; C1(OC(C(C1F)O)(COP
    (O)(=O)O)C)N2C(NC(C=C2)=O)=O; C[C]1(CO[P
    ](O)(O)=O)O[CH]([CH](F)[CH]1O)N2C=CC(=O)
    NC2=O; C[C@]1(CO[P](O)(O)=O)O[C@H]([C@H]
    (F)[C@@H]1O)N2C=CC(=O)NC2=O; CC1(C(C(C(O
    1)N2C=CC(=O)NC2=O)F)O)COP(=O)(O)O    		 1-{2,5-dideoxy-2-fluoro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}pyrimidine-2,4(1H,3H)-dione;
    2'-F,4'-alpha-methyl uridine 5--(dihydrogen phosphate)
    38078
    U4N    		 2 C26 H25 F3 N6 O3 S InChI=1S/C26H25F3N6O3S/c2
    7-26(28,29)16-39(36,37)35
    -22-9-10-23(19-7-2-1-6-18
    (19)22)38-24-20(8-4-13-31
    -24)21-11-14-32-25(34-21)
    33-17-5-3-12-30-15-17/h1-
    2,4,6-11,13-14,17,30,35H,
    3,5,12,15-16H2,(H,32,33,3
    4)/t17-/m0/s1;
    LVBYPSVRFGNRPW-KRWDZBQOSA-N    		 c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[
    C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F; FC(F)(F
    )C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@
    H]4CCCNC4)n3)c5ccccc15; c1ccc2c(c1)c(ccc
    2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=
    O)CC(F)(F)F; FC(F)(F)C[S](=O)(=O)Nc1ccc(
    Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc1
    5    		 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
    38079
    U4O    		 4 C29 H26 N4 O3 InChI=1S/C29H26N4O3/c34-2
    8(25-12-3-4-13-30-25)32-1
    4-16-33(17-15-32)29(35)26
    -22-9-1-2-11-24(22)31-27-
    20(7-5-10-23(26)27)19-21-
    8-6-18-36-21/h1-4,6,8-9,1
    1-13,18-19H,5,7,10,14-17H
    2/b20-19+;
    PINFHQOHENYZDE-FMQUCBEESA-N    		 c1ccc2c(c1)c(c3c(n2)C(=Cc4ccco4)CCC3)C(=
    O)N5CCN(CC5)C(=O)c6ccccn6; c1ccc2c(c1)c(
    c3c(n2)/C(=C/c4ccco4)/CCC3)C(=O)N5CCN(CC
    5)C(=O)c6ccccn6; O=C(N1CCN(CC1)C(=O)c2c3
    CCCC(=Cc4occc4)c3nc5ccccc25)c6ccccn6; O=
    C(N1CCN(CC1)C(=O)c2c3CCC\C(=C/c4occc4)c3
    nc5ccccc25)c6ccccn6    		 [4-[[(4~{E})-4-(furan-2-ylmethylidene)-2,3-dihydro-1~{H}-acridin-9-yl]carbonyl]piperazin-1-yl]-pyridin-2-yl-methanone
    38080
    U4P
    CHEMBL3250647
    ZINC000006490943    		 4 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c1-4-6
    (13)7(14)8(16-4)11-3-2-5(
    12)10-9(11)15/h2-4,6-8,13
    -14H,1H3,(H,10,12,15)/t4-
    ,6-,7-,8-/m1/s1;
    WUBAOANSQGKRHF-XVFCMESISA-N    		 CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O; C[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O;
    C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2
    =O; O=C1NC(=O)C=CN1C2C(C(C(O2)C)O)O; C[C
    @@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2
    =O)O)O    		 5'-deoxyuridine
    38081
    U4Q
    ZINC000238638298    		 2 C7 H4 F N O4 InChI=1S/C7H4FNO4/c8-4-2-
    9-5(7(12)13)1-3(4)6(10)11
    /h1-2H,(H,10,11)(H,12,13);
    YMTWJDCPCBQOIJ-UHFFFAOYSA-N    		 c1c(c(cnc1C(=O)O)F)C(=O)O; OC(=O)c1cc(C(
    O)=O)c(F)cn1    		 5-fluoranylpyridine-2,4-dicarboxylic acid
    38082
    U4R    		 2 C4 H9 O4 P InChI=1S/C4H9O4P/c1-2-3-4
    -8-9(5,6)7/h2-3H,4H2,1H3,
    (H2,5,6,7)/b3-2+;
    KCUTZTDKOSEILP-NSCUHMNNSA-N    		 CC=CCOP(=O)(O)O; O=P(O)(O)OC\C=C\C; C/C=
    C/CO[P](O)(O)=O; C/C=C/COP(=O)(O)O; CC=C
    CO[P](O)(O)=O    		 (2E)-but-2-en-1-yl dihydrogen phosphate
    38083
    U4S
    ZINC000058649356    		 1 C13 H19 N3 O5 InChI=1S/C13H19N3O5/c17-9
    -3-6-16(13(20)14-9)12-11(
    19)10(18)8(21-12)7-15-4-1
    -2-5-15/h3,6,8,10-12,18-1
    9H,1-2,4-5,7H2,(H,14,17,2
    0)/t8-,10-,11+,12+/m0/s1;
    RPODXOXNOBCNGM-OHBODLIOSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CN2CCCC2)N3C=CC(
    =O)NC3=O; O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)
    CN3CCCC3; C1CCN(C1)CC2C(C(C(O2)N3C=CC(=O
    )NC3=O)O)O; C1CCN(C1)C[C@H]2[C@@H]([C@H]
    ([C@@H](O2)N3C=CC(=O)NC3=O)O)O; O[C@@H]1
    [C@@H](O)[C@@H](O[C@H]1CN2CCCC2)N3C=CC(=
    O)NC3=O    		 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38084
    U4T
    CHEMBL1421818
    ZINC000000069806    		 2 C13 H10 O2 S InChI=1S/C13H10O2S/c14-13
    (15)11-7-9-6-5-8-3-1-2-4-
    10(8)12(9)16-11/h1-4,7H,5
    -6H2,(H,14,15);
    IGBRCZHGFVMFCR-UHFFFAOYSA-N    		 c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O; OC(=O)c1
    sc2c(CCc3ccccc23)c1    		 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid;
    4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid;
    4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
    38085
    U4U    		 3 C23 H22 Cl F N2 O3 InChI=1S/C23H22ClFN2O3/c1
    -3-14-10-15-11-26-8-9-27(
    19(29)4-2)12-16(26)13-30-
    23(15)22(25)20(14)21-17(2
    4)6-5-7-18(21)28/h1,5-7,1
    0,16,28H,4,8-9,11-13H2,2H
    3/t16-/m1/s1;
    OMTNYVPXTAMVCY-MRXNPFEDSA-N    		 CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4
    c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C)
    c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl; Oc1ccc
    c(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O
    )CC; CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c
    4c(cccc4Cl)O)C#C; CCC(=O)N1CCN2Cc3cc(C#C
    )c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl    		 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
    38086
    U4V
    CHEMBL4636750    		 1 C19 H23 N7 O6 S InChI=1S/C19H23N7O6S/c1-1
    1-8-25(19(29)22-18(11)28)
    17-6-15(16(10-27)32-17)26
    -9-13(23-24-26)7-21-12-2-
    4-14(5-3-12)33(20,30)31/h
    2-5,8-9,15-17,21,27H,6-7,
    10H2,1H3,(H2,20,30,31)(H,
    22,28,29)/t15-,16+,17+/m0
    /s1;
    JHJCKCYGIJXIQG-GVDBMIGSSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)
    CNc4ccc(cc4)S(=O)(=O)N; CC1=CN([CH]2C[CH
    ]([CH](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)
    =O)nn3)C(=O)NC1=O; CC1=CN([C@H]2C[C@@H](
    [C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)
    =O)nn3)C(=O)NC1=O; c1(S(=O)(=O)N)ccc(cc1
    )NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c
    4; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H]
    (O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N    		 3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine
    38087
    U4W
    CHEMBL3805123    		 1 C32 H36 F2 N6 O2 InChI=1S/C32H36F2N6O2/c1-
    39-10-12-40(13-11-39)25-5
    -8-27(30(19-25)35-24-3-6-
    26(41)7-4-24)32(42)36-31-
    28-17-20(2-9-29(28)37-38-
    31)14-21-15-22(33)18-23(3
    4)16-21/h2,5,8-9,15-19,24
    ,26,35,41H,3-4,6-7,10-14H
    2,1H3,(H2,36,37,38,42)/t2
    4-,26-;
    COPINYWCESNOFK-YOCNBXQISA-N    		 CN1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5c
    c(F)cc(F)c5)cc34)c(N[CH]6CC[CH](O)CC6)c2
    ; CN1CCN(CC1)c2ccc(c(c2)NC3CCC(CC3)O)C(=
    O)Nc4c5cc(ccc5[nH]n4)Cc6cc(cc(c6)F)F; CN
    1CCN(CC1)c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(
    F)cc(F)c5)cc34)c(N[C@H]6CC[C@H](O)CC6)c2    		 N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE
    38088
    U4X
    CHEMBL3354023
    ZINC000299825006    		 1 C26 H33 N O5 InChI=1S/C26H33NO5/c28-16
    -23-25(30)26(31)24(29)15-
    27(23)12-6-1-7-13-32-17-1
    9-14-18-8-2-3-9-20(18)22-
    11-5-4-10-21(19)22/h2-5,8
    -11,14,23-26,28-31H,1,6-7
    ,12-13,15-17H2/t23-,24+,2
    5-,26-/m1/s1;
    ULWVXKHMHFFLQL-XDZVQPMWSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)COCCCCCN4C[C@@H]
    ([C@H]([C@@H]([C@H]4CO)O)O)O; c1ccc2c(c1
    )cc(c3c2cccc3)COCCCCCN4CC(C(C(C4CO)O)O)O
    ; OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1
    CCCCCOCc2cc3ccccc3c4ccccc24; OC[CH]1[CH]
    (O)[CH](O)[CH](O)CN1CCCCCOCc2cc3ccccc3c4
    ccccc24    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol
    38089
    U4Y    		 3 C23 H28 N6 O7 S InChI=1S/C23H28N6O7S/c24-
    20-17-21(26-10-25-20)29(1
    1-27-17)22-19(33)18(32)15
    (36-22)9-37-8-7-14(23(34)
    35)28-16(31)6-3-12-1-4-13
    (30)5-2-12/h1-6,10-15,18-
    19,22,30,32-33H,7-9H2,(H,
    28,31)(H,34,35)(H2,24,25,
    26)/b6-3+/t12-,13?,14-,15
    +,18+,19+,22+/m0/s1;
    MCKGCHUZDZFSOU-PDOWKVAKSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CSCC[C@@H](C(=O)O)NC(=O)/C=C/C4C=
    CC(C=C4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CSCC[CH](NC(=O)C=C[CH]4C=C[CH](O)C=C
    4)C(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CSCC[C@H](NC(=O)/C=C/[C@@H
    ]4C=C[C@@H](O)C=C4)C(O)=O)[C@@H](O)[C@H]
    3O; c1(N)ncnc2c1ncn2C4OC(CSCCC(NC(=O)[C@
    H]=[C@H]C3C=CC(C=C3)O)C(O)=O)C(C4O)O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)
    NC(=O)C=CC4C=CC(C=C4)O)O)O)N    		 (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2E)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acid
    38090
    U4Z
    ZINC000008219952    		 16 C40 H56 InChI=1S/C40H56/c1-32(2)1
    8-13-21-35(5)24-15-26-36(
    6)25-14-22-33(3)19-11-12-
    20-34(4)23-16-27-37(7)29-
    30-39-38(8)28-17-31-40(39
    ,9)10/h11-12,14-16,18-20,
    22-27,29-30H,13,17,21,28,
    31H2,1-10H3/b12-11+,22-14
    +,23-16+,26-15+,30-29+,33
    -19+,34-20+,35-24+,36-25+
    ,37-27+;
    HRQKOYFGHJYEFS-BXOLYSJBSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C; CC1=C(
    C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\
    C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)
    /C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=C
    C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C; CC(C
    )=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C
    =C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C    		 gamma-Carotene;
    2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene
    38091
    U50    		 1 C23 H29 Cl2 N7 O2 InChI=1S/C23H29Cl2N7O2/c1
    -6-18(33)32-10-12(11-32)2
    7-22(34)19-20(25)28-17(31
    (19)5)9-26-21-13-7-14(23(
    2,3)4)15(24)8-16(13)29-30
    -21/h7-8,12H,6,9-11H2,1-5
    H3,(H,27,34)(H2,26,29,30);
    KYVZFSAQOGDINA-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4
    cc(Cl)c(cc34)C(C)(C)C)nc2Cl; CCC(=O)N1CC
    (C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(c
    c32)C(C)(C)C)n1C; CCC(=O)N1CC(C1)NC(=O)c
    2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C
    )C)Cl    		 2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
    38092
    U51
    DB08675
    ZINC000049872120    		 6 C20 H32 N2 O2 InChI=1S/C20H32N2O2/c1-2-
    3-4-5-6-9-12-16-17(19-15-
    18(16)21-22-19)13-10-7-8-
    11-14-20(23)24/h7,9-10,12
    ,16-19H,2-6,8,11,13-15H2,
    1H3,(H,23,24)/b10-7-,12-9
    +/t16-,17-,18-,19+/m1/s1;
    SRIZDZJPKIYUPZ-IDUFWMFESA-N    		 O=C(O)CCC/C=C\CC2C1N=NC(C1)C2/C=C/CCCCCC
    ; CCCCCCC=C[CH]1[CH]2C[CH](N=N2)[CH]1CC=
    CCCCC(O)=O; CCCCCC/C=C/[C@H]1[C@H]2C[C@@
    H]([C@@H]1CC=CCCCC(=O)O)N=N2; CCCCCCC=CC
    1C2CC(C1CC=CCCCC(=O)O)N=N2; CCCCCC\C=C\[
    C@H]1[C@H]2C[C@H](N=N2)[C@@H]1C\C=C/CCCC
    (O)=O    		 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid;
    9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID;
    U-51605
    38093
    U52
    CHEMBL4640049    		 19 C24 H29 Cl N6 O3 InChI=1S/C24H29ClN6O3/c1-
    14-7-15(2)12-31(11-14)24-
    27-10-18(25)22(29-24)28-1
    7-5-6-19-16(8-17)9-20(23(
    33)30(19)4)34-13-21(32)26
    -3/h5-6,8-10,14-15H,7,11-
    13H2,1-4H3,(H,26,32)(H,27
    ,28,29)/t14-,15+;
    GXTJETQFYHZHNB-GASCZTMLSA-N    		 CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C
    (=O)N4C)OCC(=O)NC)Cl)C; CNC(=O)COC1=Cc2c
    c(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2
    N(C)C1=O; C[C@@H]1C[C@@H](CN(C1)c2ncc(c(
    n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl
    )C; CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[C
    @@H](C)C[C@@H](C)C4)ccc2N(C)C1=O    		 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
    38094
    U53
    CHEMBL2036502
    ZINC000084738748    		 3 C16 H16 N2 O3 S InChI=1S/C16H16N2O3S/c1-3
    -21-16(19)13-10-18-14-6-5
    -11(20-2)9-12(14)15(13)22
    -8-4-7-17/h5-6,9-10H,3-4,
    8H2,1-2H3;
    TZDUQSHGGUOAJU-UHFFFAOYSA-N    		 CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N; CCOC(=
    O)c1cnc2ccc(cc2c1SCCC#N)OC    		 ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
    38095
    U54    		 1 C21 H41 N5 O4 InChI=1S/C21H41N5O4/c22-1
    0-6-5-9-16-14-26(25-24-16
    )12-8-4-2-1-3-7-11-23-18-
    13-19(28)21(30)20(29)17(1
    8)15-27/h14,17-21,23,27-3
    0H,1-13,15,22H2/t17-,18+,
    19-,20+,21+/m0/s1;
    IZNFXKUUDPEZNL-QGLKVJOYSA-N    		 c1c(nnn1CCCCCCCCN[C@@H]2C[C@@H]([C@H]([C
    @@H]([C@H]2CO)O)O)O)CCCCN; c1c(nnn1CCCCC
    CCCNC2CC(C(C(C2CO)O)O)O)CCCCN; NCCCCc1cn
    (CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH
    ]2CO)nn1; NCCCCc1cn(CCCCCCCCN[C@@H]2C[C@
    H](O)[C@@H](O)[C@H](O)[C@H]2CO)nn1    		 (1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
    38096
    U55
    CHEMBL265964
    DB03307
    ZINC000000394592    		 1 C10 H11 N5 O2 S InChI=1S/C10H11N5O2S/c11-
    9-5-10(14-6-13-9)15-7-1-3
    -8(4-2-7)18(12,16)17/h1-6
    H,(H2,12,16,17)(H3,11,13,
    14,15);
    FVFVVRPJERUECT-UHFFFAOYSA-N    		 Nc1cc(Nc2ccc(cc2)[S](N)(=O)=O)ncn1; O=S(
    =O)(N)c2ccc(Nc1ncnc(N)c1)cc2; c1cc(ccc1N
    c2cc(ncn2)N)S(=O)(=O)N    		 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
    38097
    U56    		 3 C9 H13 N3 O6 InChI=1S/C9H13N3O6/c13-3-
    4-6(14)7(15)8(18-4)12-2-1
    -5(11-17)10-9(12)16/h1-2,
    4,6-8,13-15,17H,3H2,(H,10
    ,11,16)/t4-,6-,7-,8-/m1/s
    1;
    XCUAIINAJCDIPM-XVFCMESISA-N    		 C1=CN(C(=O)N=C1NO)C2C(C(C(O2)CO)O)O; OC[
    CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)NO
    ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC
    (=NC2=O)NO; ONC1=NC(=O)N(C=C1)C1OC(CO)C(
    O)C1O; C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C
    @@H]([C@H](O2)CO)O)O    		 N-hydroxycytidine
    38098
    U57
    CHEMBL4594258    		 8 C14 H20 F N5 O InChI=1S/C14H20FN5O/c1-3-
    4-5-14(2,8-21)20-12-11-10
    (18-13(16)19-12)6-9(15)7-
    17-11/h6-7,21H,3-5,8H2,1-
    2H3,(H3,16,18,19,20)/t14-
    /m1/s1;
    HTCJUBZBSJQWBW-CQSZACIVSA-N    		 CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N;
    CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N; C(C
    C)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N; CCCC
    [C](C)(CO)Nc1nc(N)nc2cc(F)cnc12; CCCC[C@
    ](C)(CO)Nc1nc(N)nc2cc(F)cnc12    		 (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
    38099
    U58
    ZINC000000129576    		 1 C11 H10 N2 O2 S InChI=1S/C11H10N2O2S/c14-
    10(15)5-6-16-11-8-3-1-2-4
    -9(8)12-7-13-11/h1-4,7H,5
    -6H2,(H,14,15);
    WQTFNWOAHQIRIR-UHFFFAOYSA-N    		 OC(=O)CCSc1ncnc2ccccc12; c1ccc2c(c1)c(nc
    n2)SCCC(=O)O    		 3-(quinazolin-4-ylsulfanyl)propanoic acid;
    3-quinazolin-4-ylsulfanylpropanoic acid;
    3-(Quinazolin-4-ylthio)propanoic acid;
    3-quinazolin-4-ylthiopropanoic acid;
    3-(4-quinazolinylsulfanyl)propanoic acid
    38100
    U59    		 1 C25 H25 F N4 O4 S InChI=1S/C25H25FN4O4S/c1-
    29-13-22(21-12-18(35(2,32
    )33)6-8-24(21)34-15-16-3-
    4-16)20-11-17(5-7-19(20)2
    5(29)31)23-14-30(10-9-26)
    28-27-23/h5-8,11-14,16H,3
    -4,9-10,15H2,1-2H3;
    HMQNRXOXMRPDAO-UHFFFAOYSA-N    		 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3
    OCC3CC3)S(C)(=O)=O)c2c1; CN1C=C(c2cc(ccc
    2OCC3CC3)[S](C)(=O)=O)c4cc(ccc4C1=O)c5cn
    (CCF)nn5; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)
    CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C    		 (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one
    38101
    U5A    		 6 C10 H17 N7 O2 InChI=1S/C10H17N7O2/c11-7
    -15-6-5(4-19-9(13)18)14-8
    (12)17-3-1-2-10(6,17)16-7
    /h5-6H,1-4H2,(H2,12,14)(H
    2,13,18)(H3,11,15,16)/t5-
    ,6-,10+/m0/s1;
    WSPXQONARWJOKG-JFWOZONXSA-N    		 C1CC23C(C(NC(=N)N2C1)COC(=O)N)NC(=N)N3;
    NC(=O)OCC2C1C3(N/C(N1)=N)N(/C(N2)=N)CCC3
    ; [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3
    [C@]2(N1)CCC3)COC(=O)N; NC(=O)OC[C@@H]1N
    C(=N)N2CCC[C@@]23NC(=N)N[C@@H]13; NC(=O)
    OC[CH]1NC(=N)N2CCC[C]23NC(=N)N[CH]13    		 [(2Z,3aS,4R,6Z,10aR)-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
    38102
    U5B
    ZINC000003315933    		 1 C14 H12 O2 S InChI=1S/C14H12O2S/c15-13
    (16)8-17-12-7-6-10-5-4-9-
    2-1-3-11(12)14(9)10/h1-3,
    6-7H,4-5,8H2,(H,15,16);
    ILIYQPKGPUGGBV-UHFFFAOYSA-N    		 c1cc2c3c(ccc(c3c1)SCC(=O)O)CC2; OC(=O)CS
    c1ccc2CCc3cccc1c23    		 2-(1,2-dihydroacenaphthylen-5-ylsulfanyl)ethanoic acid;
    (Acenaphthen-5-ylsulfanyl)-acetic acid
    38103
    U5C    		 6 C5 H8 O6 InChI=1S/C5H8O6/c6-3(7)1-
    2-5(10,11)4(8)9/h10-11H,1
    -2H2,(H,6,7)(H,8,9);
    FFGNAYMZNXXDAW-UHFFFAOYSA-N    		 OC(=O)CCC(O)(O)C(O)=O; C(CC(C(=O)O)(O)O)
    C(=O)O    		 2,2-bis(oxidanyl)pentanedioic acid;
    2,2-dihydroxyglutarate;
    2,2-dihydroxypentanedioic acid
    38104
    U5D    		 1 C23 H20 N2 O4 InChI=1S/C23H20N2O4/c1-13
    -16(22(28)21-18(26)9-6-10
    -19(21)27)11-12-17-20(13)
    23(29)25(14(2)24-17)15-7-
    4-3-5-8-15/h3-5,7-8,11-12
    ,26H,6,9-10H2,1-2H3;
    LROAFDKZXGZQJQ-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=N2)C)c3ccccc3)C(=O)
    C4=C(CCCC4=O)O; CC1=Nc2ccc(c(C)c2C(=O)N1
    c3ccccc3)C(=O)C4=C(O)CCCC4=O    		 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
    38105
    U5E
    CHEMBL1560359
    ZINC000001405579    		 1 C14 H13 N O S InChI=1S/C14H13NOS/c1-15-
    14(16)12-8-10-7-6-9-4-2-3
    -5-11(9)13(10)17-12/h2-5,
    8H,6-7H2,1H3,(H,15,16);
    ADOUOUVBTDMDIV-UHFFFAOYSA-N    		 CNC(=O)c1cc2c(s1)-c3ccccc3CC2; CNC(=O)c1
    sc2c(CCc3ccccc23)c1    		 N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
    ~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
    N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
    N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide;
    N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
    N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide
    38106
    U5F    		 3 C9 H17 N2 O21 P5 InChI=1S/C9H17N2O21P5/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(28-8)3-27-34(19,
    20)30-36(23,24)32-37(25,2
    6)31-35(21,22)29-33(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,19,20)(H,21,22)(H,23,
    24)(H,25,26)(H,10,12,15)(
    H2,16,17,18)/t4-,6-,7-,8-
    /m1/s1;
    SPOOSPLWWBIUFN-XVFCMESISA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; C1
    =CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O
    [C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)N2C=CC(=O)NC2=O; C1(OC(C(C1O)O)C
    OP(=O)(O)OP(=O)(O)OP(O)(=O)OP(OP(=O)(O)O
    )(O)=O)N2C(NC(=O)C=C2)=O    		 5'-O-[(R)-hydroxy{[(S)-hydroxy{[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
    38107
    U5G
    CHEMBL3542332
    ZINC000053500066    		 11 C27 H47 N5 O5 InChI=1S/C27H47N5O5/c1-25
    (2,3)20(30-24(37)31-26(4,
    5)6)23(36)32-13-15-17(27(
    15,7)8)18(32)22(35)29-16(
    19(33)21(28)34)12-14-10-9
    -11-14/h14-20,33H,9-13H2,
    1-8H3,(H2,28,34)(H,29,35)
    (H2,30,31,37)/t15-,16-,17
    -,18-,19+,20+/m0/s1;
    FEBWCINGHXXUCV-GFLQDLJJSA-N    		 CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H
    ]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(
    N)=O)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2)C(=
    O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3
    CCC3)C(C(=O)N)O)C; CC1([C@@H]2[C@H]1[C@H
    ](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C
    )C)C(=O)N[C@@H](CC3CCC3)[C@H](C(=O)N)O)C
    ; C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C
    1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O; C
    C(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH
    ]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C)
    C)C(C)(C)C    		 boceprevir (bound form);
    (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    38108
    U5H
    CHEMBL578211
    ZINC000000402766    		 1 C10 H12 N2 O InChI=1S/C10H12N2O/c1-12-
    9(4-5-10(12)13)8-3-2-6-11
    -7-8/h2-3,6-7,9H,4-5H2,1H
    3/t9-/m0/s1;
    UIKROCXWUNQSPJ-VIFPVBQESA-N    		 CN1[C@@H](CCC1=O)c2cccnc2; CN1C(CCC1=O)c
    2cccnc2; CN1[CH](CCC1=O)c2cccnc2    		 (5~{S})-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one
    38109
    U5I    		 2 C52 H48 N4 O8 InChI=1S/C52H48N4O8/c57-5
    1(58)39-27-37(43-17-19-53
    -47-13-5-3-11-45(43)47)29
    -41(31-39)55-33-35-9-1-7-
    15-49(35)63-25-23-61-21-2
    2-62-24-26-64-50-16-8-2-1
    0-36(50)34-56-42-30-38(28
    -40(32-42)52(59)60)44-18-
    20-54-48-14-6-4-12-46(44)
    48/h1-11,13,15-20,27-32,5
    5-56H,12,14,21-26,33-34H2
    ,(H,57,58)(H,59,60);
    HMVKKXGOYRZLAI-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2cc(cc(c2)C(=O)O)c3ccnc4c3
    cccc4)OCCOCCOCCOc5ccccc5CNc6cc(cc(c6)C(=
    O)O)c7ccnc8c7CC=CC8; OC(=O)c1cc(NCc2cccc
    c2OCCOCCOCCOc3ccccc3CNc4cc(cc(c4)c5ccnc6
    ccccc56)C(O)=O)cc(c1)c7ccnc8CC=CCc78; O=
    C(O)c1cc(cc(c1)NCc1ccccc1OCCOCCOCCOc1ccc
    cc1CNc1cc(cc(c1)c1ccnc2CC=CCc12)C(=O)O)c
    1ccnc2ccccc21    		 (5M)-3-[({2-[2-(2-{2-[2-({[(5M)-3-carboxy-5-(5,8-dihydroquinolin-4-yl)phenyl]amino}methyl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}methyl)amino]-5-(quinolin-4-yl)benzoic acid
    38110
    U5J    		 1 C13 H17 Hg N O6 InChI=1S/C13H16NO5.Hg.H2O
    /c1-9(18-2)7-14-13(17)10-
    5-3-4-6-11(10)19-8-12(15)
    16;;/h3-6,9H,1,7-8H2,2H3,
    (H,14,17)(H,15,16);;1H2/q
    ;+1;/p-1/t9-;;/m0../s1;
    HQRSUIDICNOLPX-WWPIYYJJSA-M    		 CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O;
    CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O; c
    1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O; C
    OC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O; CO[C@
    H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O    		 [(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury
    38111
    U5L    		 6 C26 H32 O4 InChI=1S/C26H32O4/c1-15-8
    -11-20(17-9-10-17)23(22(1
    5)24(25(27)28)30-26(3,4)5
    )19-12-13-21-18(16(19)2)7
    -6-14-29-21/h8,11-13,17,2
    4H,6-7,9-10,14H2,1-5H3,(H
    ,27,28)/t24-/m0/s1;
    QBUZBJOJZXBBCS-DEOSSOPVSA-N    		 Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2
    C)CCCO3)C4CC4; Cc1ccc(C2CC2)c(c3ccc4OCCC
    c4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1ccc(C2
    CC2)c(c3ccc4OCCCc4c3C)c1[C@H](OC(C)(C)C)
    C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C
    )C)c2ccc3c(c2C)CCCO3)C4CC4    		 (2~{S})-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    38112
    U5M
    ZINC000584905701    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4(21-22(17,18)19)8-7(15)6
    (11)9(20-8)13-3-2-5(14)12
    -10(13)16/h2-4,6-9,15H,1H
    3,(H,12,14,16)(H2,17,18,1
    9)/t4-,6+,7-,8+,9+/m0/s1;
    AVNIYVQWHJOOLV-VEMNEOHVSA-N    		 O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(=O)(O
    )O; CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)OP
    (=O)(O)O; C[CH](O[P](O)(O)=O)[CH]1O[CH](
    [CH](F)[CH]1O)N2C=CC(=O)NC2=O; C[C@H](O[
    P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@H]1O
    )N2C=CC(=O)NC2=O; C[C@@H]([C@@H]1[C@H]([
    C@H]([C@@H](O1)N2C=CC(=O)NC2=O)F)O)OP(=O
    )(O)O    		 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-alpha-L-talofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38113
    U5N
    ZINC000001596396    		 1 C5 H6 O2 InChI=1S/C5H6O2/c1-4-2-3-
    5(6)7-4/h2-4H,1H3/t4-/m1/
    s1;
    BGLUXFNVVSVEET-SCSAIBSYSA-N    		 C[C@H]1OC(=O)C=C1; C[C@@H]1C=CC(=O)O1; C
    [CH]1OC(=O)C=C1; CC1C=CC(=O)O1    		 (2~{R})-2-methyl-2~{H}-furan-5-one
    38114
    U5O    		 2 C5 H11 O4 P InChI=1S/C5H11O4P/c1-3-5(
    2)4-9-10(6,7)8/h3H,4H2,1-
    2H3,(H2,6,7,8)/b5-3+;
    LEHUQIAIMZSVST-HWKANZROSA-N    		 O=P(O)(O)OCC(\C)=C\C; C/C=C(C)/CO[P](O)(
    O)=O; CC=C(C)COP(=O)(O)O; C/C=C(\C)/COP(
    =O)(O)O; CC=C(C)CO[P](O)(O)=O    		 (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
    38115
    U5P
    CHEMBL214393
    DB03685
    ZINC000002123545    		 315 C9 H13 N2 O9 P InChI=1S/C9H13N2O9P/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m1/s1;
    DJJCXFVJDGTHFX-XVFCMESISA-N    		 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=O    		 URIDINE-5'-MONOPHOSPHATE
    38116
    U5Q    		 2 C17 H13 N O3 InChI=1S/C17H13NO3/c1-10-
    4-6-14-12(3-2-8-18-14)16(
    10)11-5-7-15(19)13(9-11)1
    7(20)21/h2-9,19H,1H3,(H,2
    0,21);
    BPSYEVVQJDPPAQ-UHFFFAOYSA-N    		 Cc1ccc2c(c1c3ccc(c(c3)C(=O)O)O)cccn2; O=
    C(O)c1cc(ccc1O)c1c(C)ccc2ncccc12; Cc1ccc
    2ncccc2c1c3ccc(O)c(c3)C(O)=O    		 (5P)-2-hydroxy-5-(6-methylquinolin-5-yl)benzoic acid
    38117
    U5R
    ZINC000584905700    		 0 C10 H14 F N2 O8 P InChI=1S/C10H14FN2O8P/c1-
    4(21-22(17,18)19)8-7(15)6
    (11)9(20-8)13-3-2-5(14)12
    -10(13)16/h2-4,6-9,15H,1H
    3,(H,12,14,16)(H2,17,18,1
    9)/t4-,6-,7+,8-,9-/m1/s1;
    AVNIYVQWHJOOLV-DDIGBBAMSA-N    		 C[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=
    CC(=O)NC2=O)F)O)OP(=O)(O)O; CC(C1C(C(C(O
    1)N2C=CC(=O)NC2=O)F)O)OP(=O)(O)O; C[C@@H
    ](O[P](O)(O)=O)[C@H]1O[C@H]([C@H](F)[C@@
    H]1O)N2C=CC(=O)NC2=O; C[CH](O[P](O)(O)=O
    )[CH]1O[CH]([CH](F)[CH]1O)N2C=CC(=O)NC2=
    O; O=C1NC(=O)C=CN1C2OC(C(C2F)O)C(C)OP(O)
    (O)=O    		 1-(2,6-dideoxy-2-fluoro-5-O-phosphono-beta-D-allofuranosyl)pyrimidine-2,4(1H,3H)-dione
    38118
    U5S    		 6 C25 H27 F O4 InChI=1S/C25H27FO4/c1-13-
    5-10-18(15-6-7-15)22(21(1
    3)24(25(27)28)30-16-8-9-1
    6)19-12-20(26)23-17(14(19
    )2)4-3-11-29-23/h5,10,12,
    15-16,24H,3-4,6-9,11H2,1-
    2H3,(H,27,28)/t24-/m0/s1;
    TZYJXTQEMZMKAV-DEOSSOPVSA-N    		 Cc1ccc(C2CC2)c(c3cc(F)c4OCCCc4c3C)c1[C@H
    ](OC5CC5)C(O)=O; Cc1ccc(c(c1C(C(=O)O)OC2
    CC2)c3cc(c4c(c3C)CCCO4)F)C5CC5; Cc1ccc(C
    2CC2)c(c3cc(F)c4OCCCc4c3C)c1[CH](OC5CC5)
    C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)OC2CC2)
    c3cc(c4c(c3C)CCCO4)F)C5CC5    		 (2~{S})-2-[3-cyclopropyl-2-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-cyclopropyloxy-ethanoic acid
    38119
    U5T
    ZINC000098053912    		 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-10
    -4-5-13(6-11(10)2)15-18-1
    4(16(20)21-15)7-12-8-17-1
    9(3)9-12/h4-9H,1-3H3/b14-
    7+;
    BNKZAUBGRRNYQS-VGOFMYFVSA-N    		 Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2;
    Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O
    2; Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c
    3; Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(
    C)c3    		 (4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
    38120
    U5U    		 2 C15 H15 N4 Pd S InChI=1S/C15H16N4S.Pd/c1-
    19(2)15(20)18-17-14(12-8-
    4-3-5-9-12)13-10-6-7-11-1
    6-13;/h3-11H,1-2H3,(H,18,
    20);/q;+1/p-1/b17-14+;;
    KOLIMVKKIDYABX-KLSJZZFUSA-M    		 CN(C)C1=N[N]2=C(C3=CC=CC=[N]3[Pd]2S1)c4c
    cccc4; CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[
    Pd]    		 ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine
    38121
    U5V
    CHEMBL12892
    ZINC000000161604    		 0 C7 H8 F N InChI=1S/C7H8FN/c8-7-4-2-
    1-3-6(7)5-9/h1-4H,5,9H2;
    LRFWYBZWRQWZIM-UHFFFAOYSA-N    		 NCc1ccccc1F; C(N)c1c(F)cccc1; c1ccc(c(c1
    )CN)F    		 1-(2-fluorophenyl)methanamine
    38122
    U5W
    CHEMBL494338
    ZINC000040955180    		 2 C28 H42 O3 InChI=1S/C28H42O3/c1-19-2
    1(17-22(29)18-24(19)30)9-
    8-20-7-5-13-27(4)23(20)10
    -11-25(27)28(15-16-28)14-
    6-12-26(2,3)31/h8-9,11,22
    -24,29-31H,1,5-7,10,12-18
    H2,2-4H3/b20-8+,21-9-/t22
    -,23+,24+,27+/m1/s1;
    WFPGMTGDYDCQLS-LMQQRSCXSA-N    		 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=
    C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O; C
    C12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(C
    C4)CCCC(C)(C)O; CC(C)(O)CCCC1(CC1)C2=CC[
    C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C
    @H](O)C/4=C; CC(C)(O)CCCC1(CC1)C2=CC[CH]
    3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C    		 1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3;
    (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    38123
    U5X    		 3 C21 H16 Cl N3 InChI=1S/C21H16ClN3/c22-2
    1-19(17-8-4-10-20-18(17)9
    -5-11-23-20)12-16(14-25-2
    1)24-13-15-6-2-1-3-7-15/h
    1-12,14,24H,13H2;
    VRUKNHIWQHOODW-UHFFFAOYSA-N    		 Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34; c1
    ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4;
    Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1    		 (5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
    38124
    U5Y
    CHEMBL5069975    		 28 C39 H39 F N4 O5 InChI=1S/C39H39FN4O5/c40-
    32-13-5-4-11-29(32)25-41-
    38(47)33-23-27-15-18-30(1
    9-16-27)49-31-12-6-8-26(2
    2-31)17-20-36(45)42-34(39
    (48)43-33)24-37(46)44-21-
    7-14-35(44)28-9-2-1-3-10-
    28/h1-6,8-13,15-16,18-19,
    22,33-35H,7,14,17,20-21,2
    3-25H2,(H,41,47)(H,42,45)
    (H,43,48)/t33-,34-,35+/m0
    /s1;
    GSMYFOQUVZHNEZ-PUPDPRJKSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(
    cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6
    F; Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc
    (CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6cccc
    c6)C(=O)N2)c4)cc3; c1ccc(cc1)[C@H]2CCCN2
    C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5c
    ccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F; Fc1cc
    ccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[
    CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)
    cc3; C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC
    (N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc
    5)cc6)=O    		 (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide
    38125
    U5Z
    ZINC000000069512    		 2 C7 H8 F N3 S InChI=1S/C7H8FN3S/c8-5-1-
    3-6(4-2-5)10-11-7(9)12/h1
    -4,10H,(H3,9,11,12);
    KQNHAXWTVPXGMP-UHFFFAOYSA-N    		 NC(=S)NNc1ccc(F)cc1; c1cc(ccc1NNC(=S)N)F 1-[(4-fluorophenyl)amino]thiourea
    38126
    U60    		 6 C25 H28 O4 InChI=1S/C25H28O4/c1-14-5
    -10-20(16-6-7-16)23(22(14
    )24(25(26)27)29-17-8-9-17
    )19-11-12-21-18(15(19)2)4
    -3-13-28-21/h5,10-12,16-1
    7,24H,3-4,6-9,13H2,1-2H3,
    (H,26,27)/t24-/m0/s1;
    ZNMXSKRQRZHGAE-DEOSSOPVSA-N    		 Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[C@H](O
    C5CC5)C(O)=O; Cc1ccc(c(c1[C@@H](C(=O)O)O
    C2CC2)c3ccc4c(c3C)CCCO4)C5CC5; Cc1ccc(c(
    c1C(C(=O)O)OC2CC2)c3ccc4c(c3C)CCCO4)C5CC
    5; Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3C)c1[CH]
    (OC5CC5)C(O)=O    		 (2S)-2-[3-cyclopropyl-6-methyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)phenyl]-2-cyclopropyloxy-ethanoic acid
    38127
    U61    		 2 C23 H23 F N6 O4 InChI=1S/C23H23FN6O4/c24-
    16-8-6-15(7-9-16)17-10-29
    (27-25-17)12-19-22(32)21(
    23(33)20(13-31)34-19)30-1
    1-18(26-28-30)14-4-2-1-3-
    5-14/h1-11,19-23,31-33H,1
    2-13H2/t19-,20+,21+,22-,2
    3-/m0/s1;
    SRBNPRKOXDJHBB-NQQQLTFYSA-N    		 OC[C@H]1O[C@@H](Cn2cc(nn2)c3ccc(F)cc3)[C
    @H](O)[C@H]([C@H]1O)n4cc(nn4)c5ccccc5; c
    1c(ccc(c1)F)c2cn(nn2)CC3C(O)C(C(C(O3)CO)
    O)n4cc(nn4)c5ccccc5; c1ccc(cc1)c2cn(nn2)
    C3C(C(OC(C3O)CO)Cn4cc(nn4)c5ccc(cc5)F)O;
    c1ccc(cc1)c2cn(nn2)[C@@H]3[C@H]([C@@H](
    O[C@@H]([C@@H]3O)CO)Cn4cc(nn4)c5ccc(cc5)
    F)O; OC[CH]1O[CH](Cn2cc(nn2)c3ccc(F)cc3)
    [CH](O)[CH]([CH]1O)n4cc(nn4)c5ccccc5    		 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol
    38128
    U62
    CHEMBL1499110
    ZINC000002650671    		 1 C12 H8 O3 S InChI=1S/C12H8O3S/c13-12(
    14)10-5-7-6-15-9-4-2-1-3-
    8(9)11(7)16-10/h1-5H,6H2,
    (H,13,14);
    ZMEWPWRPNHFDRC-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3c(cc(s3)C(=O)O)CO2; OC(=O)
    c1sc2c(COc3ccccc23)c1    		 4~{H}-thieno[3,2-c]chromene-2-carboxylic acid
    38129
    U63    		 0 C12 H21 F O10 InChI=1S/C12H21FO10/c13-5
    -7(17)10(4(2-15)21-11(5)2
    0)23-12-9(19)8(18)6(16)3(
    1-14)22-12/h3-12,14-20H,1
    -2H2/t3-,4-,5-,6-,7-,8+,9
    -,10-,11-,12+/m1/s1;
    CHZBROHNUFSPPZ-DZGNIOAVSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[
    C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)F)O)CO
    )O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[CH]
    (F)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O;
    OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F
    )[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@
    @H]1O; FC2C(O)C(OC1OC(C(O)C(O)C1O)CO)C(O
    C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)F)O
    )CO)O)O)O)O    		 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-glucopyranose
    38130
    U64
    CHEMBL4760458    		 1 C25 H23 F2 N5 O2 S InChI=1S/C25H23F2N5O2S/c1
    -24(21-12-25(21,35-23(29)
    31-24)22(33)32-6-8-34-9-7
    -32)17-10-15(2-4-18(17)26
    )11-19(27)20-5-3-16(13-28
    )14-30-20/h2-5,10-11,14,2
    1H,6-9,12H2,1H3,(H2,29,31
    )/b19-11-/t21-,24+,25-/m0
    /s1;
    VZHFJCNPAIRJSA-MYMUPAQMSA-N    		 c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC
    3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N; C[C@@
    ]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)
    c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N; CC1(C2
    CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=
    C(c5ccc(cn5)C#N)F; C[C]1(N=C(N)S[C]2(C[C
    H]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5cc
    c(cn5)C#N; C[C@]1([C@@H]2C[C@@]2(SC(=N1)
    N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(c
    n5)C#N)\F    		 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
    38131
    U65
    CHEMBL1352800
    ZINC000003645794    		 1 C13 H10 O3 S InChI=1S/C13H10O3S/c1-15-
    13(14)11-6-8-7-16-10-5-3-
    2-4-9(10)12(8)17-11/h2-6H
    ,7H2,1H3;
    SSWWLCIIZQNEAE-UHFFFAOYSA-N    		 COC(=O)c1sc2c(COc3ccccc23)c1; COC(=O)c1c
    c2c(s1)-c3ccccc3OC2    		 methyl 3~{a},4-dihydro-3~{H}-thieno[3,2-c]chromene-2-carboxylate
    38132
    U66
    DB08676    		 1 C27 H27 N5 O2 InChI=1S/C27H27N5O2/c28-1
    4-20-5-4-18-12-26(20)34-2
    2-7-6-19-2-1-3-25(23(19)1
    3-22)32-11-9-24(27(32)33)
    30-10-8-21-15-29-17-31(21
    )16-18/h1-4,6-7,13,15,17,
    20,24,26,30H,5,8-12,16H2/
    t20-,24+,26?/m1/s1;
    GBEQWWUQNVMGMR-LLHWJCAFSA-N    		 O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]
    5C#N)Cn6cncc6CCN2)cc34; c1cc2ccc3cc2c(c1
    )N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#
    N; O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(
    =CC[C@@H]5C#N)Cn6cncc6CCN2)cc34; O=C3N4c
    6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)cc
    c5ccc6; c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O
    )NCCc5cncn5CC6=CCC(C(C6)O3)C#N    		 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIA ZACYCLONOADECOSINE-9-CARBONITRILE;
    COMPOUND 66
    38133
    U67
    ZINC000001587829    		 0 C6 H15 N InChI=1S/C6H15N/c1-6(2)4-
    3-5-7/h6H,3-5,7H2,1-2H3;
    QVIAMKXOQGCYCV-UHFFFAOYSA-N    		 CC(C)CCCN 4-methylpentan-1-amine
    38134
    U68    		 1 C20 H19 N O5 InChI=1S/C20H19NO5/c1-13(
    20(22)26-18-9-6-17(7-10-1
    8)21(23)24)14-3-4-16-12-1
    9(25-2)8-5-15(16)11-14/h3
    -13,23-24H,1-2H3/t13-/m0/
    s1;
    DDQGDHCOPRIKDU-ZDUSSCGKSA-N    		 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc
    3)N(O)O; CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3c
    cc(cc3)N(O)O; COc1ccc2cc(ccc2c1)[CH](C)C
    (=O)Oc3ccc(cc3)N(O)O    		 (4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate
    38135
    U69    		 2 C7 H13 O4 P InChI=1S/C7H13O4P/c8-12(9
    ,10)11-6-5-7-3-1-2-4-7/h5
    H,1-4,6H2,(H2,8,9,10);
    MQWCTBTVDHAUFQ-UHFFFAOYSA-N    		 O[P](O)(=O)OCC=C1CCCC1; O=P(O)(O)OC\C=C1
    \CCCC1; C1CCC(=CCOP(=O)(O)O)C1    		 2-cyclopentylideneethyl dihydrogen phosphate
    38136
    U6A    		 0 C5 H9 N O5 InChI=1S/C5H9NO5/c1-2(7)3
    (4(8)9)6-5(10)11/h2-3,6-7
    H,1H3,(H,8,9)(H,10,11)/t2
    -,3+/m1/s1;
    OJLPTWSLDBSLEH-GBXIJSLDSA-N    		 CC(C(C(=O)O)NC(=O)O)O; C[C@@H](O)[C@H](N
    C(O)=O)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(=
    O)O)O; C(NC(C(C)O)C(=O)O)(O)=O; C[CH](O)
    [CH](NC(O)=O)C(O)=O    		 N-carboxy-L-threonine
    38137
    U6B    		 4 C22 H24 N4 O2 InChI=1S/C22H24N4O2/c23-1
    4-17-3-7-19(8-4-17)18-5-1
    -16(2-6-18)13-20(15-24)26
    -21(27)22(25)9-11-28-12-1
    0-22/h1-8,15,20,24H,9-13,
    25H2,(H,26,27)/b24-15+/t2
    0-/m0/s1;
    DARWOCJYMDFZES-UDIPQKBFSA-N    		 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)N
    C(=O)C3(CCOCC3)N; O=C(NC(C=[N@H])Cc2ccc(
    c1ccc(C#N)cc1)cc2)C3(N)CCOCC3; NC1(CCOCC
    1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=
    N; c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3c
    cc(cc3)C#N; NC1(CCOCC1)C(=O)N[C@@H](Cc2c
    cc(cc2)c3ccc(cc3)C#N)C=N    		 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
    38138
    U6C    		 4 C25 H28 N6 O InChI=1S/C25H28N6O/c1-2-4
    -19(5-3-1)16-28-22-14-21(
    17-26-18-22)20-6-7-24-23(
    15-20)25(30-29-24)27-8-9-
    31-10-12-32-13-11-31/h1-7
    ,14-15,17-18,28H,8-13,16H
    2,(H2,27,29,30);
    APHWGSVGTCKPNA-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]
    4)NCCN5CCOCC5; C(CN1CCOCC1)Nc2n[nH]c3ccc
    (cc23)c4cncc(NCc5ccccc5)c4; N(CCN1CCOCC1
    )c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1    		 (5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
    38139
    U6D
    CHEMBL4528514    		 3 C28 H33 F4 N3 O InChI=1S/C28H33F4N3O/c1-1
    7-10-21-20-6-4-5-7-24(20)
    33-26(21)27(35(17)16-28(2
    ,3)32)25-22(30)11-19(12-2
    3(25)31)36-9-8-34-14-18(1
    3-29)15-34/h4-7,11-12,17-
    18,27,33H,8-10,13-16H2,1-
    3H3/t17-,27-/m1/s1;
    YENNSFZGAPUOQB-XGCWNURASA-N    		 C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)
    (C)F)c4c(F)cc(OCCN5CC(CF)C5)cc4F; CC1Cc2
    c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)
    OCCN5CC(C5)CF)F; C[CH]1Cc2c([nH]c3ccccc2
    3)[CH](N1CC(C)(C)F)c4c(F)cc(OCCN5CC(CF)C
    5)cc4F; C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N
    1CC(C)(C)F)c4c(cc(cc4F)OCCN5CC(C5)CF)F;
    C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)
    cc4F)F)N(CC(F)(C)C)C5C    		 (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
    38140
    U6E
    CHEMBL5085127    		 2 C16 H18 Cl N7 O S InChI=1S/C16H18ClN7OS/c1-
    8-6-26-16(20-8)23-14(25)9
    -2-4-10(5-3-9)24-7-19-11-
    12(18)21-15(17)22-13(11)2
    4/h6-7,9-10H,2-5H2,1H3,(H
    2,18,21,22)(H,20,23,25)/t
    9-,10+;
    JIOZKGZDCQTDDN-AOOOYVTPSA-N    		 Cc1csc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c
    (N)nc(Cl)nc34)n1; Cc1csc(NC(=O)[CH]2CC[C
    H](CC2)n3cnc4c(N)nc(Cl)nc34)n1; Cc1csc(n
    1)NC(=O)C2CCC(CC2)n3cnc4c3nc(nc4N)Cl    		 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
    38141
    U6F    		 3 C9 H18 N2 O24 P6 InChI=1S/C9H18N2O24P6/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(30-8)3-29-37(19,
    20)32-39(23,24)34-41(27,2
    8)35-40(25,26)33-38(21,22
    )31-36(16,17)18/h1-2,4,6-
    8,13-14H,3H2,(H,19,20)(H,
    21,22)(H,23,24)(H,25,26)(
    H,27,28)(H,10,12,15)(H2,1
    6,17,18)/t4-,6-,7-,8-/m1/
    s1;
    NJANLGXPTVMCFP-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(
    O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O; O[CH]1
    [CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O
    )(O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O; O[C@H]
    1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)N2C=CC(=O)NC2=O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
    38142
    U6G
    CHEMBL4791214    		 2 C24 H20 Cl2 N2 O2 InChI=1S/C24H20Cl2N2O2/c2
    5-20-9-7-17(8-10-20)23(29
    )27-15-16-6-11-22-18(13-1
    6)4-2-12-28(22)24(30)19-3
    -1-5-21(26)14-19/h1,3,5-1
    1,13-14H,2,4,12,15H2,(H,2
    7,29);
    XCOPXJUWALYDIJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(=
    O)c4ccc(cc4)Cl; Clc1ccc(cc1)C(=O)NCc2ccc
    3N(CCCc3c2)C(=O)c4cccc(Cl)c4; c4(ccc(C(=
    O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc
    4)Cl    		 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
    38143
    U6H
    CHEMBL5073844    		 2 C24 H25 N7 O2 InChI=1S/C24H25N7O2/c1-33
    -19-4-2-3-17(13-19)28-24(
    32)16-5-7-18(8-6-16)31-14
    -27-20-21(25)29-22(30-23(
    20)31)15-9-11-26-12-10-15
    /h2-4,9-14,16,18H,5-8H2,1
    H3,(H,28,32)(H2,25,29,30)
    /t16-,18+;
    JLJXNSYNQKBEKE-MAEOIBBWSA-N    		 COc1cccc(c1)NC(=O)C2CCC(CC2)n3cnc4c3nc(n
    c4N)c5ccncc5; COc1cccc(NC(=O)[CH]2CC[CH]
    (CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1; COc1
    cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N
    )nc(nc34)c5ccncc5)c1    		 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
    38144
    U6J
    ZINC000087528195    		 5 C6 H18 O24 P6 InChI=1S/C6H18O24P6/c7-1-
    2(25-31(8,9)10)4(27-33(14
    ,15)16)6(29-36(23,24)30-3
    5(20,21)22)5(28-34(17,18)
    19)3(1)26-32(11,12)13/h1-
    7H,(H,23,24)(H2,8,9,10)(H
    2,11,12,13)(H2,14,15,16)(
    H2,17,18,19)(H2,20,21,22)
    /t1-,2+,3-,4-,5+,6+;
    FFZGWHDHUIRNPY-KXXVROSKSA-N    		 O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=
    O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; C1(C(C(C(C(C
    1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O
    )O)OP(=O)(O)O)OP(=O)(O)O)O; O[C@@H]1[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(
    O)=O)[C@@H]1O[P](O)(O)=O; C1(OP(O)(=O)O)
    C(OP(O)(OP(O)(O)=O)=O)C(C(C(O)C1OP(O)(O)
    =O)OP(O)(O)=O)OP(=O)(O)O; [C@H]1([C@H](C
    ([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)
    OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O    		 (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    38145
    U6K    		 1 C20 H23 N5 O4 InChI=1S/C20H23N5O4/c21-1
    8-13-5-7-25(19(13)24-10-2
    3-18)20-17(27)16(26)15(29
    -20)9-28-12-4-3-11-2-1-6-
    22-14(11)8-12/h1-8,10,13,
    15-20,26-27H,9,21H2,(H,23
    ,24)/t13-,15+,16+,17+,18+
    ,19-,20+/m0/s1;
    ZIYBQKLKBCWPQZ-AUENAHFOSA-N    		 c1cc2ccc(cc2nc1)OCC3C(C(C(O3)N4C=CC5C4NC
    =NC5N)O)O; c1cc2ccc(cc2nc1)OC[C@@H]3[C@H
    ]([C@H]([C@@H](O3)N4C=C[C@@H]5[C@H]4NC=N
    C5N)O)O; N[C@@H]1N=CN[C@@H]2[C@H]1C=CN2[
    C@@H]3O[C@H](COc4ccc5cccnc5c4)[C@@H](O)[
    C@H]3O; N[CH]1N=CN[CH]2[CH]1C=CN2[CH]3O[
    CH](COc4ccc5cccnc5c4)[CH](O)[CH]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-[(4~{a}~{S},7~{a}~{S})-4-azanyl-1,4,4~{a},7~{a}-tetrahydropyrrolo[2,3-d]pyrimidin-7-yl]-5-(quinolin-7-yloxymethyl)oxolane-3,4-diol
    38146
    U6M
    CHEMBL472783
    ZINC000014975893    		 1 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-4
    -2-6(13)11-10(16)12(4)9-8
    (15)7(14)5(21-9)3-20-22(1
    7,18)19/h2,5,7-9,14-15H,3
    H2,1H3,(H,11,13,16)(H2,17
    ,18,19)/t5-,7-,8-,9-/m1/s
    1;
    CHBBJHPQYVYKFI-ZOQUXTDFSA-N    		 CC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O; O=P(O)(O)OCC2OC(
    N1C(=O)NC(=O)C=C1C)C(O)C2O; CC1=CC(=O)NC
    (=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O; CC1=CC
    (=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; CC1=CC(=O)NC(=O)N1[C@@H]2O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 6-methyluridine 5'-(dihydrogen phosphate)
    38147
    U6N    		 5 C28 H27 Cl N4 O2 InChI=1S/C28H27ClN4O2/c1-
    4-6-15-33-23(5-2)24(20-13
    -10-14-21(29)18(20)3)25-2
    6(30-17-31-27(25)33)32-22
    (28(34)35)16-19-11-8-7-9-
    12-19/h7-14,17,22H,5,15-1
    6H2,1-3H3,(H,34,35)(H,30,
    31,32)/t22-/m1/s1;
    PMJJSYCWIFTUKH-JOCHJYFZSA-N    		 CCc1c(c2c(ncnc2n1CC#CC)NC(Cc3ccccc3)C(=O
    )O)c4cccc(c4C)Cl; CCc1c(c2c(ncnc2n1CC#CC
    )N[C@H](Cc3ccccc3)C(=O)O)c4cccc(c4C)Cl;
    CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=
    O)c2c1c4cccc(Cl)c4C; CCc1n(CC#CC)c2ncnc(
    N[C@H](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4
    C    		 (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    38148
    U6O
    CHEMBL3919426    		 1 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c1-8
    -9(2)26-17(13(8)16-19-14(
    21-25-16)10-6-7-10)20-15(
    22)11-4-3-5-12(11)18(23)2
    4/h10H,3-7H2,1-2H3,(H,20,
    22)(H,23,24);
    RYWRDPDRJFAYQY-UHFFFAOYSA-N    		 Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc
    (n3)C4CC4; Cc1c(sc(c1c2nc(no2)C3CC3)NC(=
    O)C4=C(CCC4)C(=O)O)C; O=C(Nc1sc(C)c(C)c1
    c1nc(no1)C1CC1)C=1CCCC=1C(=O)O    		 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    38149
    U6Q
    CHEMBL4515659    		 1 C24 H22 Cl N3 O2 S InChI=1S/C24H22ClN3O2S/c1
    -3-19-20(16-10-7-11-17(25
    )14(16)2)21-22(26-13-27-2
    3(21)31-19)28-18(24(29)30
    )12-15-8-5-4-6-9-15/h4-11
    ,13,18H,3,12H2,1-2H3,(H,2
    9,30)(H,26,27,28)/t18-/m1
    /s1;
    MLKUMODNHNMDBV-GOSISDBHSA-N    		 CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4
    cccc(c4C)Cl; CCc1c(c2c(ncnc2s1)N[C@H](Cc
    3ccccc3)C(=O)O)c4cccc(c4C)Cl; CCc1sc2ncn
    c(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c
    4C; CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)
    c2c1c4cccc(Cl)c4C    		 (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
    38150
    U6R    		 1 C16 H15 N3 O2 InChI=1S/C16H15N3O2/c1-21
    -12-6-4-11(5-7-12)16-14-1
    3(8-9-19(16)20)17-18-15(1
    4)10-2-3-10/h4-10,20H,2-3
    H2,1H3;
    GHHDCRXXTMGWKA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c-3c(nnc3ccn2O)C4CC4; COc1
    ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23    		 3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
    38151
    U6S
    CHEMBL5272860    		 2 C22 H20 N6 O InChI=1S/C22H20N6O/c29-22
    (27-19-13-23-10-8-17(19)1
    6-4-2-1-3-5-16)18-9-11-26
    -28-20(14-25-21(18)28)24-
    12-15-6-7-15/h1-5,8-11,13
    -15,24H,6-7,12H2,(H,27,29
    );
    UXFHOMCAQUWAHI-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccncc2NC(=O)c3ccnn4c3ncc4NCC
    5CC5; O=C(Nc1cnccc1c2ccccc2)c3ccnn4c(NCC
    5CC5)cnc34; O=C(Nc1cnccc1c1ccccc1)c1ccnn
    2c(cnc12)NCC1CC1    		 (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
    38152
    U6T
    CHEMBL5089380    		 2 C19 H19 F3 N6 O3 S InChI=1S/C19H19F3N6O3S/c2
    0-19(21,22)32(30,31)14-7-
    3-12(4-8-14)27-18(29)11-1
    -5-13(6-2-11)28-10-26-15-
    16(23)24-9-25-17(15)28/h3
    -4,7-11,13H,1-2,5-6H2,(H,
    27,29)(H2,23,24,25)/t11-,
    13+;
    QWZUCMUBFGMZFO-BJHJDKERSA-N    		 c1cc(ccc1NC(=O)C2CCC(CC2)n3cnc4c3ncnc4N)
    S(=O)(=O)C(F)(F)F; Nc1ncnc2n(cnc12)[CH]3
    CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(
    F)(F)F; Nc1ncnc2n(cnc12)[C@@H]3CC[C@@H](
    CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F    		 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
    38153
    U6V
    CHEMBL4637053    		 2 C28 H35 F N4 O3 S InChI=1S/C28H35FN4O3S/c29
    -26-11-7-25(8-12-26)21-33
    (20-16-24-9-13-27(14-10-2
    4)37(31,35)36)28(34)22-32
    (18-4-17-30)19-15-23-5-2-
    1-3-6-23/h1-3,5-14H,4,15-
    22,30H2,(H2,31,35,36);
    PTOFZDQATQXAPS-UHFFFAOYSA-N    		 NCCCN(CCc1ccccc1)CC(=O)N(CCc2ccc(cc2)[S]
    (N)(=O)=O)Cc3ccc(F)cc3; c1ccc(cc1)CCN(CC
    CN)CC(=O)N(CCc2ccc(cc2)S(=O)(=O)N)Cc3ccc
    (cc3)F; C(c1ccc(F)cc1)N(CCc2ccc(cc2)S(N)
    (=O)=O)C(CN(CCc3ccccc3)CCCN)=O    		 N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    38154
    U6W
    CHEMBL478640
    ZINC000001596395    		 1 C5 H6 O2 InChI=1S/C5H6O2/c1-4-2-3-
    5(6)7-4/h2H,3H2,1H3;
    QOTQFLOTGBBMEX-UHFFFAOYSA-N    		 CC1=CCC(=O)O1 5-methyl-3~{H}-furan-2-one;
    alpha-angelica lactone
    38155
    U6X    		 1 C15 H23 N3 O4 S InChI=1S/C15H23N3O4S/c1-3
    -18-8-4-5-11(18)10-17-15(
    19)13-9-12(23(16,20)21)6-
    7-14(13)22-2/h6-7,9,11H,3
    -5,8,10H2,1-2H3,(H,17,19)
    (H2,16,20,21)/t11-/m0/s1;
    BGRJTUBHPOOWDU-NSHDSACASA-N    		 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N;
    CCN1CCC[CH]1CNC(=O)c2cc(ccc2OC)[S](N)(=O
    )=O; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=
    O)(=O)N; CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC
    )[S](N)(=O)=O    		 Levosulpiride;
    ~{N}-[[(2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide
    38156
    U6Y    		 1 C29 H41 N5 O7 InChI=1S/C29H41N5O7/c1-17
    (2)12-23(34-15-21(14-24(3
    4)35)32-29(40)41-16-18-6-
    4-3-5-7-18)27(38)33-22(13
    -19-10-11-30-26(19)37)25(
    36)28(39)31-20-8-9-20/h3-
    7,17,19-23,25,36H,8-16H2,
    1-2H3,(H,30,37)(H,31,39)(
    H,32,40)(H,33,38)/t19-,21
    -,22-,23-,25+/m0/s1;
    CJHGCZGBAUVONS-TVLDRFKXSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2
    )O)N3CC(CC3=O)NC(=O)OCc4ccccc4; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](
    C(=O)NC2CC2)O)N3C[C@H](CC3=O)NC(=O)OCc4c
    cccc4; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(
    =O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1; C
    C(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2cccc
    c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O
    )C(=O)NC4CC4; CC(C)C[CH](N1C[CH](CC1=O)N
    C(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O
    )[CH](O)C(=O)NC4CC4    		 benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
    38157
    U6Z
    CHEMBL572
    DB00698
    ZINC000003875368    		 0 C8 H6 N4 O5 InChI=1S/C8H6N4O5/c13-6-4
    -11(8(14)10-6)9-3-5-1-2-7
    (17-5)12(15)16/h1-3H,4H2,
    (H,10,13,14)/b9-3+;
    NXFQHRVNIOXGAQ-YCRREMRBSA-N    		 O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1; c1
    cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O; c1cc(oc1
    /C=N/N2CC(=O)NC2=O)N(=O)=O; O=C1CN(/N=C/
    c2oc(cc2)[N](=O)=O)C(=O)N1    		 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;
    Nitrofurantoin
    38158
    U70
    CHEMBL5290513    		 2 C22 H21 Cl2 N7 S InChI=1S/C22H21Cl2N7S/c1-
    11-9-32-21(27-11)22(10-25
    )13-5-6-31(8-14(13)22)16-
    7-26-19-18(29-30-20(19)28
    -16)12-3-2-4-15(23)17(12)
    24/h2-4,7,9,13-14H,5-6,8,
    10,25H2,1H3,(H,28,29,30)/
    t13-,14+,22+/m1/s1;
    BDJJZYXDJQVPIV-QLEMLULZSA-N    		 Cc1csc(n1)[C@@]2(CN)[C@@H]3CCN(C[C@H]23)
    c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl; Cc1csc
    (n1)C2(C3C2CN(CC3)c4cnc5c([nH]nc5n4)c6cc
    cc(c6Cl)Cl)CN; Cc1csc(n1)[C@]2([C@H]3[C@
    @H]2CN(CC3)c4cnc5c([nH]nc5n4)c6cccc(c6Cl
    )Cl)CN; Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH]
    23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl    		 [(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
    38159
    U71
    ZINC000095636532    		 1 C6 H19 O27 P7 InChI=1S/C6H19O27P7/c7-34
    (8,9)27-1-2(28-35(10,11)1
    2)4(30-37(16,17)18)6(32-4
    0(25,26)33-39(22,23)24)5(
    31-38(19,20)21)3(1)29-36(
    13,14)15/h1-6H,(H,25,26)(
    H2,7,8,9)(H2,10,11,12)(H2
    ,13,14,15)(H2,16,17,18)(H
    2,19,20,21)(H2,22,23,24)/
    t1-,2-,3-,4+,5-,6-/m0/s1;
    UPHPWXPNZIOZJL-CNWJWELYSA-N    		 O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@
    @H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O
    )(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)
    (O)=O; C1(C(C(OP(O)(O)=O)C(OP(O)(OP(O)(O
    )=O)=O)C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=
    O)O)OP(O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O
    )(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]
    1O[P](O)(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)O
    P(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O)OP(=O)(O)O; [C@H]1([C@H](C([
    C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(
    =O)(O)O    		 (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    38160
    U72    		 4 C12 H15 N3 InChI=1S/C12H15N3/c1-14-8
    -10-5-2-4-9-6-3-7-15(11(9
    )10)12(14)13/h2,4-5,13H,3
    ,6-8H2,1H3/b13-12+;
    STPBYFBWXRKLRN-OUKQBFOZSA-N    		 [H]/N=C/1\N(Cc2cccc3c2N1CCC3)C; CN1Cc2cc
    cc3CCCN(C1=N)c23; CN1Cc2cccc3c2N(C1=N)CC
    C3    		 2-methyl-1,2,6,7-tetrahydro-3H,5H-pyrido[3,2,1-ij]quinazolin-3-imine;
    3-methyl-1,3-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien-2-imine
    38161
    U73
    DB08677    		 1 C13 H15 N3 O S InChI=1S/C13H15N3OS/c1-9(
    2)11-8-15-13(18-11)16-12(
    17)6-10-4-3-5-14-7-10/h3-
    5,7-9H,6H2,1-2H3,(H,15,16
    ,17);
    WQZOOPQQADNJEG-UHFFFAOYSA-N    		 CC(C)C1=CN/C(=N/C(=O)Cc2cccnc2)/S1; CC(C
    )C1=CNC(S1)=NC(=O)Cc2cccnc2; CC(C)C1=CNC
    (=NC(=O)Cc2cccnc2)S1; O=C(\N=C1/SC(=CN1)
    C(C)C)Cc2cccnc2    		 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
    38162
    U74    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-20-
    12-6-4-10(5-7-12)15-14-13
    (8-9-17-15)18-19-16(14)11
    -2-3-11/h4-9,11H,2-3H2,1H
    3,(H,18,19);
    MDGTTXDVZGRPBW-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c3c(ccn2)[nH]nc3C4CC4; COc
    1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23    		 3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine
    38163
    U75
    CHEMBL3828771
    ZINC000584905714    		 5 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c1-3-
    20-19(21(24)27-23(25)26-2
    0)6-4-5-14-11-17(13-18(12
    -14)30-2)15-7-9-16(10-8-1
    5)22(28)29/h7-13H,3,5H2,1
    -2H3,(H,28,29)(H4,24,25,2
    6,27);
    VLQRVOAJCWFFQG-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccc(
    cc3)C(O)=O; CCc1c(c(nc(n1)N)N)C#CCc2cc(c
    c(c2)OC)c3ccc(cc3)C(=O)O    		 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid;
    3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid;
    UCP1175
    38164
    U76    		 1 C30 H41 F2 N5 O7 InChI=1S/C30H41F2N5O7/c1-
    16(2)9-24(28(41)36-23(12-
    18-7-8-33-27(18)40)26(39)
    29(42)34-21-3-4-21)37-14-
    22(5-6-25(37)38)35-30(43)
    44-15-17-10-19(31)13-20(3
    2)11-17/h10-11,13,16,18,2
    1-24,26,39H,3-9,12,14-15H
    2,1-2H3,(H,33,40)(H,34,42
    )(H,35,43)(H,36,41)/t18-,
    22-,23-,24-,26+/m0/s1;
    NMYLRAOUIBCXHJ-PPCGFTSFSA-N    		 CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc
    (F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)C(=O)NC4CC4; CC(C)C[CH](N1C[CH]
    (CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[CH
    ](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N
    3CC(CCC3=O)NC(=O)OCc4cc(cc(c4)F)F; CC(C)
    C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@
    H](C(=O)NC2CC2)O)N3C[C@H](CCC3=O)NC(=O)O
    Cc4cc(cc(c4)F)F; O=C1NCCC1CC(NC(=O)C(CC(
    C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C
    (O)C(=O)NC1CC1    		 (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
    38165
    U77
    CHEMBL4633714    		 3 C26 H31 N3 O6 S InChI=1S/C26H31N3O6S/c27-
    36(33,34)24-10-8-22(9-11-
    24)13-17-29(19-23-7-4-18-
    35-23)25(30)20-28(16-14-2
    6(31)32)15-12-21-5-2-1-3-
    6-21/h1-11,18H,12-17,19-2
    0H2,(H,31,32)(H2,27,33,34
    );
    VOLPYGCWCBVKEI-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c
    c2)S(=O)(=O)N)Cc3ccco3; c1c(ccc(c1)CCN(C
    (CN(CCc2ccccc2)CCC(O)=O)=O)Cc3occc3)S(N)
    (=O)=O; N[S](=O)(=O)c1ccc(CCN(Cc2occc2)C
    (=O)CN(CCC(O)=O)CCc3ccccc3)cc1    		 N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
    38166
    U78
    ZINC000058289717    		 2 C11 H15 N O InChI=1S/C11H15NO/c1-9-5-
    3-4-6-11(9)7-8-12-10(2)13
    /h3-6H,7-8H2,1-2H3,(H,12,
    13);
    OAMCTZZCYXDSLI-UHFFFAOYSA-N    		 Cc1ccccc1CCNC(=O)C; CC(=O)NCCc1ccccc1C ~{N}-[2-(2-methylphenyl)ethyl]ethanamide
    38167
    U79    		 2 C44 H38 N8 O5 S2 InChI=1S/C44H38N8O5S2/c1-
    24-6-19-35(41-38(24)33(21
    -45)23-46-41)51-59(55,56)
    34-17-7-28(8-18-34)22-47-
    43(54)32-15-11-30(12-16-3
    2)29-9-13-31(14-10-29)40-
    39-25(2)26(3)58-44(39)52-
    27(4)49-50-42(52)36(48-40
    )20-37(53)57-5/h6-19,23,3
    6,46,51H,20,22H2,1-5H3,(H
    ,47,54)/t36-/m0/s1;
    HHSZFSOLNUHGMP-BHVANESWSA-N    		 Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(
    cc3)CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=N[C@H]
    (c7nnc(n7-c8c6c(c(s8)C)C)C)CC(=O)OC; Cc1
    ccc(c2c1c(c[nH]2)C#N)NS(=O)(=O)c3ccc(cc3
    )CNC(=O)c4ccc(cc4)c5ccc(cc5)C6=NC(c7nnc(
    n7-c8c6c(c(s8)C)C)C)CC(=O)OC; COC(=O)C[C
    @@H]1N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4cc
    c(cc4)[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N
    )c7c(C)c(C)sc7n8c(C)nnc18; COC(=O)C[CH]1
    N=C(c2ccc(cc2)c3ccc(cc3)C(=O)NCc4ccc(cc4
    )[S](=O)(=O)Nc5ccc(C)c6c5[nH]cc6C#N)c7c(
    C)c(C)sc7n8c(C)nnc18    		 methyl 2-[(9~{S})-7-[4-[4-[[4-[(3-cyano-4-methyl-1~{H}-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]phenyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate
    38168
    U7A
    CHEMBL4649113    		 1 C29 H34 N4 O3 S InChI=1S/C29H34N4O3S/c30-
    19-7-20-32(21-16-25-8-3-1
    -4-9-25)24-29(34)33(22-17
    -26-10-5-2-6-11-26)23-18-
    27-12-14-28(15-13-27)37(3
    1,35)36/h1-6,8-15H,7,16-1
    8,20-24H2,(H2,31,35,36);
    XZPNEWBDLFUWEA-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC#N)CC(=O)N(CCc2ccccc2)C
    Cc3ccc(cc3)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (CCN(CCc2ccccc2)C(=O)CN(CCC#N)CCc3ccccc3
    )cc1; c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCC
    #N)=O)CCc3ccccc3)S(N)(=O)=O    		 N~2~-(2-cyanoethyl)-N,N~2~-bis(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    38169
    U7B
    CHEMBL3236427
    ZINC000013516753    		 0 C9 H12 F2 N3 O7 P InChI=1S/C9H12F2N3O7P/c10
    -9(11)6(15)4(3-20-22(17,1
    8)19)21-7(9)14-2-1-5(12)1
    3-8(14)16/h1-2,4,6-7,15H,
    3H2,(H2,12,13,16)(H2,17,1
    8,19)/t4-,6-,7-/m1/s1;
    KNTREFQOVSMROS-QPPQHZFASA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)C2(F)F; C1=CN(C(=O)N=C1N)C
    2C(C(C(O2)COP(=O)(O)O)O)(F)F; NC1=NC(=O)
    N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)C
    2(F)F; C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([
    C@H](O2)COP(=O)(O)O)O)(F)F    		 2'-deoxy-2'2'-difluorodeoxycytidine;
    [(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    38170
    U7C    		 1 C12 H8 N2 O3 InChI=1S/C12H8N2O3/c15-12
    (16)10-5-11(17-14-10)8-6-
    13-9-4-2-1-3-7(8)9/h1-6,1
    3H,(H,15,16);
    LTJHKDMGKKYAIF-UHFFFAOYSA-N    		 OC(=O)c1cc(on1)c2c[nH]c3ccccc23; c1ccc2c
    (c1)c(c[nH]2)c3cc(no3)C(=O)O    		 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid
    38171
    U7D
    CHEMBL2134995
    ZINC000000383396    		 0 C14 H12 F3 N3 S InChI=1S/C14H12F3N3S/c1-9
    -5-6-18-12(7-9)20-13(21)1
    9-11-4-2-3-10(8-11)14(15,
    16)17/h2-8H,1H3,(H2,18,19
    ,20,21);
    FSUJUFLZGYFLEM-UHFFFAOYSA-N    		 Cc1ccnc(c1)NC(=S)Nc2cccc(c2)C(F)(F)F; Cc
    1ccnc(NC(=S)Nc2cccc(c2)C(F)(F)F)c1    		 1-(4-methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea;
    CHEMBL2134995
    38172
    U7E
    ZINC000095221676    		 1 C7 H7 N5 O2 S InChI=1S/C7H7N5O2S/c8-15(
    13,14)6-3-1-2-5(4-6)7-9-1
    1-12-10-7/h1-4H,(H2,8,13,
    14)(H,9,10,11,12);
    BIOBAIFFWOWFPU-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(c1)c2[nH]nnn2; c1cc(c
    c(c1)S(=O)(=O)N)c2[nH]nnn2    		 5-(3-SULFAMOYLPHENYL)-1H-1,2,3,4-TETRAZOL-1-IDE
    38173
    U7F    		 2 C13 H17 F3 N O4 P InChI=1S/C13H17F3NO4P/c1-
    8(2)7-11(22(19,20)21)12(1
    8)17-10-5-3-9(4-6-10)13(1
    4,15)16/h3-6,8,11H,7H2,1-
    2H3,(H,17,18)(H2,19,20,21
    )/t11-/m1/s1;
    ORECNCXKBPLBGJ-LLVKDONJSA-N    		 CC(C)C[C@H](C(=O)Nc1ccc(cc1)C(F)(F)F)[P]
    (O)(O)=O; CC(C)CC(C(=O)Nc1ccc(cc1)C(F)(F
    )F)P(=O)(O)O; CC(C)C[C@H](C(=O)Nc1ccc(cc
    1)C(F)(F)F)P(=O)(O)O; CC(C)C[CH](C(=O)Nc
    1ccc(cc1)C(F)(F)F)[P](O)(O)=O    		 [(2~{R})-4-methyl-1-oxidanylidene-1-[[4-(trifluoromethyl)phenyl]amino]pentan-2-yl]phosphonic acid
    38174
    U7G
    CHEMBL4633807    		 1 C26 H34 N4 O4 S InChI=1S/C26H34N4O4S/c27-
    15-5-16-29(17-13-22-6-2-1
    -3-7-22)21-26(31)30(20-24
    -8-4-19-34-24)18-14-23-9-
    11-25(12-10-23)35(28,32)3
    3/h1-4,6-12,19H,5,13-18,2
    0-21,27H2,(H2,28,32,33);
    UAMDHZJOGXWLGH-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCCN)CC(=O)N(CCc2ccc(cc2)S
    (=O)(=O)N)Cc3ccco3; NCCCN(CCc1ccccc1)CC(
    =O)N(CCc2ccc(cc2)[S](N)(=O)=O)Cc3occc3;
    c1c(ccc(c1)CCN(C(CN(CCc2ccccc2)CCCN)=O)C
    c3occc3)S(N)(=O)=O    		 N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    38175
    U7H    		 4 C27 H29 N5 O2 InChI=1S/C27H29N5O2/c1-20
    -24(21-7-4-3-5-8-21)18-32
    (29-20)19-27(2,34)26(33)3
    1-15-13-30(14-16-31)25-10
    -6-9-22-17-28-12-11-23(22
    )25/h3-12,17-18,34H,13-16
    ,19H2,1-2H3/t27-/m0/s1;
    NIAOQHXCKBVCFC-MHZLTWQESA-N    		 Cc1nn(C[C@](C)(O)C(=O)N2CCN(CC2)c3cccc4c
    nccc34)cc1c5ccccc5; Cc1nn(C[C](C)(O)C(=O
    )N2CCN(CC2)c3cccc4cnccc34)cc1c5ccccc5; C
    c1c(cn(n1)C[C@@](C)(C(=O)N2CCN(CC2)c3ccc
    c4c3ccnc4)O)c5ccccc5; Cc1c(cn(n1)CC(C)(C
    (=O)N2CCN(CC2)c3cccc4c3ccnc4)O)c5ccccc5    		 2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-1H-pyrazol-1-yl)propan-1-one;
    (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-3-(3-methyl-4-phenyl-pyrazol-1-yl)-2-oxidanyl-propan-1-one
    38176
    U7I    		 3 C10 H13 F N2 O5 InChI=1S/C10H13FN2O5/c1-1
    0(11)7(16)5(4-14)18-8(10)
    13-3-2-6(15)12-9(13)17/h2
    -3,5,7-8,14,16H,4H2,1H3,(
    H,12,15,17)/t5-,7-,8-,10-
    /m1/s1;
    ARKKGZQTGXJVKW-VPCXQMTMSA-N    		 CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)F; C[C]1
    (F)[CH](O)[CH](CO)O[CH]1N2C=CC(=O)NC2=O;
    O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F; C[
    C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O
    )CO)O)F; C[C@@]1(F)[C@H](O)[C@@H](CO)O[C
    @H]1N2C=CC(=O)NC2=O    		 2'-deoxy-2'-fluoro-2'-methyluridine;
    PSI-6206
    38177
    U7J
    CHEMBL4642599    		 2 C32 H35 N3 O5 S InChI=1S/C32H35N3O5S/c33-
    41(39,40)30-14-11-26(12-1
    5-30)17-21-35(23-27-10-13
    -28-8-4-5-9-29(28)22-27)3
    1(36)24-34(20-18-32(37)38
    )19-16-25-6-2-1-3-7-25/h1
    -15,22H,16-21,23-24H2,(H,
    37,38)(H2,33,39,40);
    PYCJQGYVMKZBRZ-UHFFFAOYSA-N    		 c1ccc(cc1)CCN(CCC(=O)O)CC(=O)N(CCc2ccc(c
    c2)S(=O)(=O)N)Cc3ccc4ccccc4c3; N[S](=O)(
    =O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CN(CCC
    (O)=O)CCc4ccccc4)cc1; C(=O)(N(Cc2ccc1ccc
    cc1c2)CCc3ccc(cc3)S(N)(=O)=O)CN(CCc4cccc
    c4)CCC(O)=O    		 N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine
    38178
    U7K    		 4 C27 H29 N5 O2 S InChI=1S/C27H29N5O2S/c1-2
    7(34,18-29-26-32-12-4-7-1
    9-5-3-9-23(35-26)24(19)32
    )25(33)31-15-13-30(14-16-
    31)22-8-2-6-20-17-28-11-1
    0-21(20)22/h2-3,5-6,8-11,
    17,34H,4,7,12-16,18H2,1H3
    /b29-26+/t27-/m0/s1;
    QZFUDKGJJOEDLX-PTRKPBRWSA-N    		 CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(C
    C4)c5cccc6c5ccnc6)O; C[C@](C/N=C/1\N2CCC
    c3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5c
    cnc6)O; C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C
    (=O)N4CCN(CC4)c5cccc6cnccc56; C[C](O)(CN
    =C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5ccc
    c6cnccc56    		 (E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one;
    (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
    38179
    U7L    		 2 C14 H12 N2 O4 InChI=1S/C14H12N2O4/c1-16
    -6-9(8-4-2-3-5-11(8)16)13
    -10(7-17)12(14(18)19)15-2
    0-13/h2-6,17H,7H2,1H3,(H,
    18,19);
    JJKVKHLXSDXTKH-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3c(c(no3)C(=O)O)CO; Cn1
    cc(c2onc(C(O)=O)c2CO)c3ccccc13    		 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid
    38180
    U7M    		 2 C11 H17 N3 O3 S InChI=1S/C11H17N3O3S/c1-2
    -3-8-13-11(15)14-9-4-6-10
    (7-5-9)18(12,16)17/h4-7H,
    2-3,8H2,1H3,(H2,12,16,17)
    (H2,13,14,15);
    KRWAZLNUJVEUNK-UHFFFAOYSA-N    		 CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N; CCCCNC(
    =O)Nc1ccc(cc1)[S](N)(=O)=O    		 1-butyl-3-(4-sulfamoylphenyl)urea;
    4-(3-butylureido)benzenesulfonamide
    38181
    U7O    		 1 C18 H22 N4 O3 InChI=1S/C18H22N4O3/c1-9(
    2)22-15-10(3)12(7-8-13(15
    )20(5)18(22)25)16(23)14-1
    1(4)19-21(6)17(14)24/h7-9
    ,24H,1-6H3;
    HRHBRYPNLOMYFW-UHFFFAOYSA-N    		 CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C
    )nn(C)c3O; Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C
    (=O)c3c(nn(c3O)C)C    		 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
    38182
    U7P
    CHEMBL132778
    ZINC000003932545    		 4 C24 H29 N O InChI=1S/C24H29NO/c1-23-1
    1-9-18(26)14-17(23)5-6-19
    -21-8-7-20(16-4-3-13-25-1
    5-16)24(21,2)12-10-22(19)
    23/h3-4,7,13-15,19,21-22H
    ,5-6,8-12H2,1-2H3/t19-,21
    -,22-,23-,24+/m0/s1;
    GYJZZAJJENTSTP-NHFPKVKZSA-N    		 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]
    4([C@H]3CC=C4c5cccnc5)C; C[C]12CCC(=O)C=
    C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc
    5; C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=C
    C(=O)CC4)CC5)C; CC12CCC(=O)C=C1CCC3C2CCC
    4(C3CC=C4c5cccnc5)C; C[C@]12CCC(=O)C=C1C
    C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5c
    ccnc5    		 (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one;
    3-keto-delta4-abiraterone analog
    38183
    U7Q
    CHEMBL5094611    		 1 C15 H10 F4 N2 InChI=1S/C15H10F4N2/c16-1
    2-5-3-11(4-6-12)2-1-8-20-
    13-7-9-21-14(10-13)15(17,
    18)19/h3-7,9-10H,8H2,(H,2
    0,21);
    LOCKKGFITVJYKW-UHFFFAOYSA-N    		 c1cc(ccc1C#CCNc2ccnc(c2)C(F)(F)F)F; Fc1c
    cc(cc1)C#CCNc2ccnc(c2)C(F)(F)F    		 ~{N}-[3-(4-fluorophenyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
    38184
    U7R    		 1 C22 H21 F N4 O4 S InChI=1S/C22H21FN4O4S/c1-
    26-12-19(18-11-15(32(3,29
    )30)5-7-21(18)31-2)17-10-
    14(4-6-16(17)22(26)28)20-
    13-27(9-8-23)25-24-20/h4-
    7,10-13H,8-9H2,1-3H3;
    UPJSJOPWDGOEFC-UHFFFAOYSA-N    		 FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3
    OC)S(C)(=O)=O)c2c1; COc1ccc(cc1C2=CN(C)C
    (=O)c3ccc(cc23)c4cn(CCF)nn4)[S](C)(=O)=O
    ; CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc
    (ccc4OC)S(=O)(=O)C    		 (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one
    38185
    U7S
    CHEMBL1631216
    ZINC000003821131    		 1 C20 H21 Br F N3 O S InChI=1S/C20H21BrFN3OS/c1
    -12-17(27-20(13(2)22)19(1
    2)21)11-23-8-5-9-24-18-10
    -16(26)14-6-3-4-7-15(14)2
    5-18/h3-4,6-7,10,23H,2,5,
    8-9,11H2,1H3,(H2,24,25,26
    );
    BGJMKHPWCFXMOW-UHFFFAOYSA-N    		 Cc1c(sc(c1Br)C(=C)F)CNCCCNC2=CC(=O)c3ccc
    cc3N2; c3(c(Br)c(c(CNCCCNC=1Nc2c(C(C=1)=
    O)cccc2)s3)C)\C(=C)F; Cc1c(Br)c(sc1CNCCC
    NC2=CC(=O)c3ccccc3N2)C(F)=C    		 2-{[3-({[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methyl}amino)propyl]amino}quinolin-4(1H)-one
    38186
    U7T    		 0 C12 H14 N5 O6 P InChI=1S/C12H14N5O6P/c18-
    6-3-8(23-7(6)4-22-24(20)2
    1)17-11-9(15-12(17)19)10-
    13-1-2-16(10)5-14-11/h1-2
    ,5-8,18,20-21H,3-4H2,(H,1
    5,19)/t6-,7+,8+/m0/s1;
    RDYCXWJDONFONO-XLPZGREQSA-N    		 O[CH]1C[CH](O[CH]1COP(O)O)N2C(=O)Nc3c4nc
    cn4cnc23; c1cn2cnc3c(c2n1)NC(=O)N3[C@H]4
    C[C@@H]([C@H](O4)COP(O)O)O; c1cn2cnc3c(c
    2n1)NC(=O)N3C4CC(C(O4)COP(O)O)O; O[C@H]1
    C[C@@H](O[C@@H]1COP(O)O)N2C(=O)Nc3c4nccn
    4cnc23    		 [(2~{R},3~{S},5~{R})-3-oxidanyl-5-(2-oxidanylidene-1~{H}-imidazo[2,1-f]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphite;
    7,8-dihydro-8-oxo-1,N6-ethenoadenine
    38187
    U7U    		 3 C10 H18 Mn Mo6 O24 InChI=1S/2C5H9O3.Mn.6Mo.1
    8O/c2*1-5(2-6,3-7)4-8;;;;
    ;;;;;;;;;;;;;;;;;;;;;/h2*
    2-4H2,1H3;;;;;;;;;;;;;;;;
    ;;;;;;;;;/q2*+6;;;;;;;;;;
    ;;;;12*-1;
    MAWUAWMKVXEIFO-UHFFFAOYSA-N    		 CC12C[O+2]34[Mn]5678[O+2]9(C1)[Mo]1%10([
    O+2]55[Mo]3(O1)(O[Mo]41([O+2]63CC(C5)(C[
    O+2]74[Mo]9(O%10)(O[Mo]44([O+2]8(C2)[Mo]
    3(O1)(O4)([O-])[O-])([O-])[O-])([O-])[O-
    ])C)([O-])[O-])([O-])[O-])([O-])[O-]; CC
    12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([
    O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13
    ([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]
    %16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)
    [O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%
    14)[O++]8%15C2    		 Mn-Mo(6)-O(24)-C(10) cluster;
    methyl-functionalised Anderson-Evans polyoxometalate
    38188
    U7V
    CHEMBL1257051
    DB14569
    ZINC000043100956    		 0 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-21-16(20-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    XFALPSLJIHVRKE-GFCCVEGCSA-N    		 Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=
    O)CO; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C
    [C@H](CO)OC4=O; c2cc(c1nn(C)nn1)ncc2c3c(
    F)cc(cc3)N4CC(OC4=O)CO; Cn1nnc(n1)c2ccc(
    cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O; Cn1nc(n
    n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)
    CO    		 Tedizolid;
    torezolid;
    Sivextro, TR-700
    38189
    U7W
    ZINC000054748646    		 1 C16 H16 N4 O S InChI=1S/C16H16N4OS/c1-11
    -12-7-9-22-15(12)6-8-19(1
    1)16(21)10-20-14-5-3-2-4-
    13(14)17-18-20/h2-5,7,9,1
    1H,6,8,10H2,1H3/t11-/m0/s
    1;
    IIZZXFYIZNJNIS-NSHDSACASA-N    		 C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
    ; C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
    ; C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3;
    CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3    		 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone
    38190
    U7X    		 1 C24 H19 F2 N5 O2 InChI=1S/C24H19F2N5O2/c1-
    30-12-15-10-14(4-9-19(15)
    29-30)18-11-20-22(21(28-2
    7-20)13-2-3-13)31(23(18)3
    2)16-5-7-17(8-6-16)33-24(
    25)26/h4-13,24H,2-3H2,1H3
    ,(H,27,28);
    QEASMQZYZCGOSA-UHFFFAOYSA-N    		 Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C
    3=O)c6ccc(OC(F)F)cc6; Cn1cc2cc(ccc2n1)C3
    =Cc4c(c([nH]n4)C5CC5)N(C3=O)c6ccc(cc6)OC
    (F)F    		 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
    38191
    U7Y    		 0 C17 H15 F N6 O3 InChI=1S/C17H15FN6O3/c1-2
    3-16(20-21-22-23)15-5-2-1
    0(7-19-15)13-4-3-11(6-14(
    13)18)24-8-12(9-25)27-17(
    24)26/h2-7,12,25H,8-9H2,1
    H3/t12-/m1/s1;
    WFAZKGCKGCUHAN-GFCCVEGCSA-N    		 c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)
    F)n(C)nnn4; Cn1nnnc1c2ccc(cn2)c3ccc(cc3F
    )N4C[CH](CO)OC4=O; Cn1nnnc1c2ccc(cn2)c3c
    cc(cc3F)N4C[C@H](CO)OC4=O; Cn1c(nnn1)c2c
    cc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO; Cn
    1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)
    CO    		 Tedizolid isomer;
    (5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
    38192
    U7Z
    CHEMBL4632436    		 1 C18 H18 Cl N3 O4 S InChI=1S/C18H18ClN3O4S/c1
    9-16-4-2-1-3-15(16)18(24)
    22-11-9-21(10-12-22)17(23
    )13-5-7-14(8-6-13)27(20,2
    5)26/h1-8H,9-12H2,(H2,20,
    25,26);
    ZWAGEDFCAJXKDS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=
    O)c3ccccc3Cl; c1ccc(c(c1)C(=O)N2CCN(CC2)
    C(=O)c3ccc(cc3)S(=O)(=O)N)Cl    		 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide;
    4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative
    38193
    U81
    CHEMBL4297370
    DB12262
    ZINC000043173277    		 1 C19 H19 Br2 N3 O2 S InChI=1S/C19H19Br2N3O2S/c
    20-11-8-12-14(2-6-26-18(1
    2)13(21)9-11)22-4-1-5-23-
    17-10-16(25)19-15(24-17)3
    -7-27-19/h3,7-10,14,22H,1
    -2,4-6H2,(H2,23,24,25)/t1
    4-/m1/s1;
    NNTYBKTXMKBRFA-CQSZACIVSA-N    		 c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(
    cc4Br)Br; Brc1cc(Br)c2OCC[C@@H](NCCCNC3=
    CC(=O)c4sccc4N3)c2c1; c1csc2c1NC(=CC2=O)
    NCCCNC3CCOc4c3cc(cc4Br)Br; Brc1cc(Br)c2O
    CC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1; c1(
    Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs
    4)=O    		 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one
    38194
    U82
    CHEMBL4777288    		 1 C20 H19 N3 O InChI=1S/C20H19N3O/c1-20(
    2,3)15-6-4-13(5-7-15)16-1
    2-24-18-9-8-17(23-19(16)1
    8)14-10-21-22-11-14/h4-12
    H,1-3H3,(H,21,22);
    OOLXXVMFVSTNLJ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)c2coc3c2nc(cc3)c4c[nH]
    nc4; CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4
    c[nH]nc4    		 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine;
    3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine
    38195
    U83    		 1 C37 H44 Cl N O8 S InChI=1S/C37H44ClNO8S/c1-
    44-30-17-15-24(21-31(30)4
    5-2)14-16-29(26-11-8-12-2
    7(22-26)46-23-34(40)41)47
    -37(43)28-13-6-7-20-39(28
    )36(42)35(25-9-4-3-5-10-2
    5)32-18-19-33(38)48-32/h8
    ,11-12,15,17-19,21-22,25,
    28-29,35H,3-7,9-10,13-14,
    16,20,23H2,1-2H3,(H,40,41
    )/t28-,29+,35+/m0/s1;
    GTUUVVDLKBPWFG-JVLQLMMJSA-N    		 COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O
    )OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](c4ccc(s4
    )Cl)C5CCCCC5; COc1ccc(CC[CH](OC(=O)[CH]2
    CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5c
    ccc(OCC(O)=O)c5)cc1OC; COc1ccc(cc1OC)CCC
    (c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C
    (c4ccc(s4)Cl)C5CCCCC5; COc1ccc(CC[C@@H](
    OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c
    4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC    		 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
    38196
    U85
    CHEMBL1963130
    ZINC000102947691    		 2 C26 H26 N7 InChI=1S/C26H26N7/c1-31(2
    )23-11-13-32(14-12-23)15-
    19-3-7-21(8-4-19)22-9-5-2
    0(6-10-22)16-33-18-30-25(
    27)24-26(33)29-17-28-24/h
    3-14,17-18H,15-16,27H2,1-
    2H3/q+1;
    YZNBHTPOBJOYMF-UHFFFAOYSA-N    		 CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)C
    n4cnc(c-5ncnc45)N; N1=C2C(N=C1)=C(N=CN2C
    c5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)
    N; CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc
    (N)c5ncnc45)cc3)cc1    		 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
    38197
    U86    		 2 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-2-
    17-16(18(21)24-20(22)23-1
    7)10-12-6-8-13(9-7-12)14-
    4-3-5-15(11-14)19(25)26/h
    3-9,11H,2,10H2,1H3,(H,25,
    26)(H4,21,22,23,24);
    SVZPEOABUWMNSO-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O
    )=O; CCc1c(c(nc(n1)N)N)Cc2ccc(cc2)c3cccc
    (c3)C(=O)O    		 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid
    38198
    U87    		 1 C26 H34 Cl2 N8 O5 InChI=1S/C26H34Cl2N8O5/c2
    7-16-4-3-14-13(8-31-9-15(
    14)19(16)28)2-1-6-35(7-5-
    17(29)26(39)40)10-18-21(3
    7)22(38)25(41-18)36-12-34
    -20-23(30)32-11-33-24(20)
    36/h3-4,11-13,17-18,21-22
    ,25,31,37-38H,1-2,5-10,29
    H2,(H,39,40)(H2,30,32,33)
    /t13-,17-,18+,21+,22+,25+
    /m0/s1;
    LJUSEDZPCVZRMF-RYHYOYCJSA-N    		 c1cc(c(c2c1C(CNC2)CCCN(CCC(C(=O)O)N)CC3C
    (C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl; N[CH](
    CCN(CCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)
    =O; C(=O)(O)C(N)CCN(CCCC1c2c(CNC1)c(c(cc
    2)Cl)Cl)CC3C(C(C(O3)n5c4ncnc(c4nc5)N)O)O
    ; c1cc(c(c2c1[C@H](CNC2)CCCN(CC[C@@H](C(
    =O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4c
    nc5c4ncnc5N)O)O)Cl)Cl; N[C@@H](CCN(CCC[C
    @H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O    		 5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
    38199
    U88
    CHEMBL4065457
    ZINC000012471766    		 11 C3 H2 N2 O2 S InChI=1S/C3H2N2O2S/c6-5(7
    )3-1-4-2-8-3/h1-2H;
    VVVCJCRUFSIVHI-UHFFFAOYSA-N    		 c1c(scn1)N(=O)=O; O=[N](=O)c1scnc1 5-nitro-1,3-thiazole;
    halicin
    38200
    U89
    ZINC000040331395    		 2 C27 H38 N7 O12 P S InChI=1S/C27H38N7O12PS/c2
    8-23-18(25(40)33-27(29)32
    -23)4-3-12-34(21(36)15-48
    -14-20(35)30-11-1-2-13-46
    -47(43,44)45)17-7-5-16(6-
    8-17)24(39)31-19(26(41)42
    )9-10-22(37)38/h5-8,19H,1
    -4,9-15H2,(H,30,35)(H,31,
    39)(H,37,38)(H,41,42)(H2,
    43,44,45)(H5,28,29,32,33,
    40)/t19-/m0/s1;
    WIBNWPBCQGWSJV-IBGZPJMESA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2
    =C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O
    )(O)O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCC
    O[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(
    O)=O)C(O)=O)C(=O)N1)N; c1cc(ccc1C(=O)N[C
    @@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O
    )N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O; O=C1C
    (=C(N=C(N)N1)N)CCCN(c2ccc(C(=O)NC(C(=O)O
    )CCC(=O)O)cc2)C(=O)CSCC(=O)NCCCCOP(=O)(O
    )O; NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P
    ](O)(O)=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O)C(=O)N1)N    		 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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